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CAS 1197896-79-9 Benzoic acid, 2-[[[3-[1-(phenylmethyl)-1H-pyrazol-4-yl]phenyl]sulfonyl]amino]- molecular structure lightbox
CAS RN: 1197896-79-9

Benzoic acid, 2-[[[3-[1-(phenylmethyl)-1H-pyrazol-4-yl]phenyl]sulfonyl]amino]-

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250909 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250118 100mg In stock Shanghai Inquiry
Batchno.20250117 25mg In stock Shanghai Inquiry
Batchno.20260430 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1197896-79-9
  • Purity/Analytical Methods: >99.0%
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1197896-79-9 / 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid

NITD-2 | 2-((3-(1-Benzyl-1H-pyrazol-4-yl)phenyl)sulfonamido)benzoic acid | CHEMBL583412

Standard CAS: 1197896-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197896-79-9
Multi CAS
No
Molecular Formula
C23H19N3O4S
Molecular Weight
433.500000
Exact Mass
433.109627
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C23H19N3O4S/c27-23(28)21-11-4-5-12-22(21)25-31(29,30)20-10-6-9-18(13-20)19-14-24-26(16-19)15-17-7-2-1-3-8-17/h1-14,16,25H,15H2,(H,27,28)
InChIKey
PHQOBFYGHBBCBV-UHFFFAOYSA-N
Synonyms
NITD-2 2-((3-(1-Benzyl-1H-pyrazol-4-yl)phenyl)sulfonamido)benzoic acid CHEMBL583412 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid 2-[3-(1-Benzyl-1H-pyrazol-3-yl)-benzenesulfonylamino]-benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
23
Fraction Csp3
0.04
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
117.42
TPSA
101.29

LogP / Solubility

WLOGP
4.1
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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