2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C36H37Cl2N3O4S — CID 133247897

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C36H37Cl2N3O4S/c1-26-19-20-31(23-33(26)38)41(46(44,45)32-17-6-3-7-18-32)25-35(42)40(24-28-13-10-14-29(37)21-28)34(22-27-11-4-2-5-12-27)36(43)39-30-15-8-9-16-30/h2-7,10-14,17-21,23,30,34H,8-9,15-16,22,24-25H2,1H3,(H,39,43)
InChIKeyXMEALHCVSZGCHE-UHFFFAOYSA-N
MW678.68 g/mol
LogP7.20
Rot. Bonds12

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

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247897) has the molecular formula C36H37Cl2N3O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247897
Molecular FormulaC36H37Cl2N3O4S
Molecular Weight678.68 g/mol
Exact Mass677.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C36H37Cl2N3O4S/c1-26-19-20-31(23-33(26)38)41(46(44,45)32-17-6-3-7-18-32)25-35(42)40(24-28-13-10-14-29(37)21-28)34(22-27-11-4-2-5-12-27)36(43)39-30-15-8-9-16-30/h2-7,10-14,17-21,23,30,34H,8-9,15-16,22,24-25H2,1H3,(H,39,43)
InChIKeyXMEALHCVSZGCHE-UHFFFAOYSA-N
XLogP7.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596519
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500208
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247905
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261640
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248234
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601675
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248019
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247877
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500340
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125104619
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591197
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077636

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247897) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is XMEALHCVSZGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N3O4S/c1-26-19-20-31(23-33(26)38)41(46(44,45)32-17-6-3-7-18-32)25-35(42)40(24-28-13-10-14-29(37)21-28)34(22-27-11-4-2-5-12-27)36(43)39-30-15-8-9-16-30/h2-7,10-14,17-21,23,30,34H,8-9,15-16,22,24-25H2,1H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 678.68 g/mol, XLogP of 7.20, 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)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).