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CAS 349404-95-1 349404-95-1 molecular structure lightbox
CAS RN: 349404-95-1

349404-95-1

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Batchno.20250505 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS349404-95-1
  • Purity/Analytical Methods: >99.0%
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349404-95-1 / 4-bromo-N-(4-ethylphenyl)benzenesulfonamide

Standard CAS: 349404-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
349404-95-1
Multi CAS
No
Molecular Formula
BC14H14O2RnS
Molecular Weight
340.240000
Exact Mass
338.992860
InChI
InChI=1S/C14H14BrNO2S/c1-2-11-3-7-13(8-4-11)16-19(17,18)14-9-5-12(15)6-10-14/h3-10,16H,2H2,1H3
InChIKey
PYULLXLISVYERN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.77
TPSA
46.17

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.9
Consensus LogP
3.69
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

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

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