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CAS 100956-66-9 100956-66-9 molecular structure lightbox
CAS RN: 100956-66-9

100956-66-9

  • Product code: SSC-001733
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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: 1g
  • Available purity: ≥95%
  • 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 100956-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

100956-66-9 / N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide

N-(3,4-Dimethoxyphenyl)-4-methylbenzenesulfonamide | MFCD00666395 | N-(3,4-dimethoxyphenyl)-4-methylbenzene-1-sulfonamide

Standard CAS: 100956-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100956-66-9
Multi CAS
No
Molecular Formula
C15H17NO4S
Molecular Weight
307.400000
Exact Mass
307.087829
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C15H17NO4S/c1-11-4-7-13(8-5-11)21(17,18)16-12-6-9-14(19-2)15(10-12)20-3/h4-10,16H,1-3H3
InChIKey
JRAYUPSJGCRNDR-UHFFFAOYSA-N
Synonyms
N-(3,4-Dimethoxyphenyl)-4-methylbenzenesulfonamide MFCD00666395 N-(3,4-dimethoxyphenyl)-4-methylbenzene-1-sulfonamide NSC124440 Oprea1_113632

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.53
TPSA
64.63

LogP / Solubility

WLOGP
2.81
MLOGP
2.49
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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