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CAS 114097-27-7 N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide（WS203334） molecular structure lightbox
CAS RN: 114097-27-7

N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide（WS203334）

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS114097-27-7
  • Purity/Analytical Methods: >99.0%
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114097-27-7 / N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide

N-(3,4-Dimethylphenyl)-4-methylbenzenesulfonamide | N-(3,4-dimethylphenyl)-4-methylbenzene-1-sulfonamide | MFCD01181378

Standard CAS: 114097-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114097-27-7
Multi CAS
No
Molecular Formula
C15H17NO2S
Molecular Weight
275.400000
Exact Mass
275.098000
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)C)C
InChI
InChI=1S/C15H17NO2S/c1-11-4-8-15(9-5-11)19(17,18)16-14-7-6-12(2)13(3)10-14/h4-10,16H,1-3H3
InChIKey
NQUKYTXPMUKVOZ-UHFFFAOYSA-N
Synonyms
N-(3,4-Dimethylphenyl)-4-methylbenzenesulfonamide N-(3,4-dimethylphenyl)-4-methylbenzene-1-sulfonamide MFCD01181378 Oprea1_066206 Oprea1_808672

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.9
TPSA
46.17

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

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

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