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CAS 1008472-78-3 ALANINE, N-[[4-(2-CHLOROPHENOXY)PHENYL]SULFONYL]- molecular structure lightbox
CAS RN: 1008472-78-3

ALANINE, N-[[4-(2-CHLOROPHENOXY)PHENYL]SULFONYL]-

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Batchno.20250826 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1008472-78-3
  • Purity/Analytical Methods: >99.0%
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1008472-78-3 / 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]propanoic acid

ALANINE,N-[[4-(2-CHLOROPHENOXY)PHENYL]SULFONYL]-

Standard CAS: 1008472-78-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1008472-78-3
Multi CAS
Yes
Molecular Formula
C15H14ClNO5S
Molecular Weight
355.800000
Exact Mass
355.028121
SMILES
CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2Cl
InChI
InChI=1S/C15H14ClNO5S/c1-10(15(18)19)17-23(20,21)12-8-6-11(7-9-12)22-14-5-3-2-4-13(14)16/h2-10,17H,1H3,(H,18,19)
InChIKey
IETNEQSPEDIHAV-UHFFFAOYSA-N
Synonyms
ALANINE,N-[[4-(2-CHLOROPHENOXY)PHENYL]SULFONYL]-

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.39
TPSA
92.7

LogP / Solubility

WLOGP
2.88
MLOGP
2.56
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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
Yes
Log Kp (skin permeation)
-2.84

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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