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CAS 1009715-73-4 N-([4-(2-CHLOROPHENOXY)PHENYL]SULFONYL)PHENYLALANINE molecular structure lightbox
CAS RN: 1009715-73-4

N-([4-(2-CHLOROPHENOXY)PHENYL]SULFONYL)PHENYLALANINE

  • Product code: SSC-001768
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1009715-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1009715-73-4 / 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid

Standard CAS: 1009715-73-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1009715-73-4
Multi CAS
Yes
Molecular Formula
C21H18ClNO5S
Molecular Weight
431.900000
Exact Mass
431.059422
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3Cl
InChI
InChI=1S/C21H18ClNO5S/c22-18-8-4-5-9-20(18)28-16-10-12-17(13-11-16)29(26,27)23-19(21(24)25)14-15-6-2-1-3-7-15/h1-13,19,23H,14H2,(H,24,25)
InChIKey
ODODBPHOBJENGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
109.86
TPSA
92.7

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
4.6
Consensus LogP
4.12
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
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)
-2.44

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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