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CAS 101-11-1 N-Ethyl-N-benzylaniline-3′-sulfonic acid molecular structure lightbox
CAS RN: 101-11-1

N-Ethyl-N-benzylaniline-3′-sulfonic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251113 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-001805
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101-11-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

101-11-1 / 3-[(N-ethylanilino)methyl]benzenesulfonic acid

3-((Ethylphenylamino)methyl)benzenesulfonic acid | Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]- | UNII-9CA7X98HXU

Standard CAS: 101-11-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
101-11-1
Multi CAS
Yes
Molecular Formula
C15H17NO3S
Molecular Weight
291.400000
Exact Mass
291.092915
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
InChIKey
BQGRVFPPZJPWPB-UHFFFAOYSA-N
Synonyms
3-((Ethylphenylamino)methyl)benzenesulfonic acid Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]- UNII-9CA7X98HXU 9CA7X98HXU DTXSID5029136

Physical Properties

Physical Description
Water or Solvent Wet Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.42
TPSA
57.61

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2008 of 2008 companies. For more detailed information, please visit ECHA C&L website.

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