2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide

C36H38ClN3O4S — CID 133196552

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H38ClN3O4S/c1-27-23-30(37)21-22-33(27)40(45(43,44)32-19-9-4-10-20-32)26-35(41)39(25-29-15-7-3-8-16-29)34(24-28-13-5-2-6-14-28)36(42)38-31-17-11-12-18-31/h2-10,13-16,19-23,31,34H,11-12,17-18,24-26H2,1H3,(H,38,42)
InChIKeyLVUGOVCFMGQYFQ-UHFFFAOYSA-N
MW644.24 g/mol
LogP6.54
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133196552) has the molecular formula C36H38ClN3O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133196552
Molecular FormulaC36H38ClN3O4S
Molecular Weight644.24 g/mol
Exact Mass643.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H38ClN3O4S/c1-27-23-30(37)21-22-33(27)40(45(43,44)32-19-9-4-10-20-32)26-35(41)39(25-29-15-7-3-8-16-29)34(24-28-13-5-2-6-14-28)36(42)38-31-17-11-12-18-31/h2-10,13-16,19-23,31,34H,11-12,17-18,24-26H2,1H3,(H,38,42)
InChIKeyLVUGOVCFMGQYFQ-UHFFFAOYSA-N
XLogP6.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.24
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077701
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248566
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253519
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573235
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176338
(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505432
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076034
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125090587
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586942
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125092479
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125081691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide (CID 133196552) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is LVUGOVCFMGQYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O4S/c1-27-23-30(37)21-22-33(27)40(45(43,44)32-19-9-4-10-20-32)26-35(41)39(25-29-15-7-3-8-16-29)34(24-28-13-5-2-6-14-28)36(42)38-31-17-11-12-18-31/h2-10,13-16,19-23,31,34H,11-12,17-18,24-26H2,1H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 644.24 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).