CAS RN: 1000279-69-5
A-867744
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- Product code: starshine_CAS1000279-69-5
- Purity/Analytical Methods: >99.0%
1000279-69-5 / 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
1000279-69-5 | A-867744 | A 867744
Basic Information
CAS
1000279-69-5
Multi CAS
No
Molecular Formula
C20H19ClN2O3S
Molecular Weight
402.900000
Exact Mass
402.080491
SMILES
CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C
InChI
InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKey
ABACVOXFUHDKNZ-UHFFFAOYSA-N
Synonyms
1000279-69-5
A-867744
A 867744
4-(5-(4-Chlorophenyl)-2-methyl-3-propionylpyrrol-1-yl)benzenesulfonamide
O6NW23A765
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.95
TPSA
82.16
LogP / Solubility
WLOGP
4.35
MLOGP
3.85
XLogP3
3.7
Consensus LogP
3.97
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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