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CAS 1213-33-8 Benzenamine,2-[(4-methylphenyl)sulfonyl]- molecular structure lightbox
CAS RN: 1213-33-8

Benzenamine,2-[(4-methylphenyl)sulfonyl]-

  • Product code: SSC-023173
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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: 5g
  • 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 1213-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1213-33-8 / 2-(4-methylphenyl)sulfonylaniline

2-Tosylaniline | 2-(4-methylphenyl)sulfonylaniline | MFCD00159113

Standard CAS: 1213-33-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213-33-8
Multi CAS
Yes
Molecular Formula
C13H13NO2S
Molecular Weight
247.310000
Exact Mass
247.066700
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2N
InChI
InChI=1S/C13H13NO2S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h2-9H,14H2,1H3
InChIKey
XOPAGLKXJILVRD-UHFFFAOYSA-N
Synonyms
2-Tosylaniline 2-(4-methylphenyl)sulfonylaniline MFCD00159113 Benzenamine,2-[(4-methylphenyl)sulfonyl]- 2-[(4-methylphenyl)sulfonyl]aniline

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.49
TPSA
60.16

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.6
Consensus LogP
2.38
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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