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CAS 1199773-25-5 N-t-Butyl 4-(4-bromopyrazol-1-yl)benzenesulfonamide molecular structure lightbox
CAS RN: 1199773-25-5

N-t-Butyl 4-(4-bromopyrazol-1-yl)benzenesulfonamide

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Batchno.20260423 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1199773-25-5
  • Purity/Analytical Methods: >99.0%
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1199773-25-5 / 4-(4-bromopyrazol-1-yl)-N-tert-butylbenzenesulfonamide

N-T-BUTYL 4-(4-BROMOPYRAZOL-1-YL)BENZENESULFONAMIDE | 4-(4-Bromo-1H-pyrazol-1-yl)-N-(tert-butyl)benzenesulfonamide | MFCD13195744

Standard CAS: 1199773-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1199773-25-5
Multi CAS
No
Molecular Formula
C13H16BrN3O2S
Molecular Weight
358.260000
Exact Mass
357.014660
SMILES
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)N2C=C(C=N2)Br
InChI
InChI=1S/C13H16BrN3O2S/c1-13(2,3)16-20(18,19)12-6-4-11(5-7-12)17-9-10(14)8-15-17/h4-9,16H,1-3H3
InChIKey
UBFWGMAYPYTEJE-UHFFFAOYSA-N
Synonyms
N-T-BUTYL 4-(4-BROMOPYRAZOL-1-YL)BENZENESULFONAMIDE 4-(4-Bromo-1H-pyrazol-1-yl)-N-(tert-butyl)benzenesulfonamide MFCD13195744 4-(4-bromopyrazol-1-yl)-N-tert-butylbenzenesulfonamide Benzenesulfonamide, 4-(4-bromo-1H-pyrazol-1-yl)-N-(1,1-dimethylethyl)-

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.34
TPSA
63.99

LogP / Solubility

WLOGP
2.71
MLOGP
2.41
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

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

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