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CAS 251096-79-4 2-[(4-chlorobenzene)sulfonamido]-2-phenylacetic acid molecular structure lightbox
CAS RN: 251096-79-4

2-[(4-chlorobenzene)sulfonamido]-2-phenylacetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250712 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS251096-79-4
  • Purity/Analytical Methods: >99.0%
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251096-79-4 / 2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetic acid

Standard CAS: 251096-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251096-79-4
Multi CAS
No
Molecular Formula
C14H12ClNO4S
Molecular Weight
325.800000
Exact Mass
325.017557
SMILES
C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H12ClNO4S/c15-11-6-8-12(9-7-11)21(19,20)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)
InChIKey
RCGHLRLGTZRRKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.59
TPSA
83.47

LogP / Solubility

WLOGP
2.44
MLOGP
2.17
XLogP3
2.8
Consensus LogP
2.47
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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