2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C36H38ClN3O4S — CID 133264041

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C36H38ClN3O4S/c1-27-11-10-14-29(23-27)25-39(34(24-28-12-4-2-5-13-28)36(42)38-31-15-8-9-16-31)35(41)26-40(32-21-19-30(37)20-22-32)45(43,44)33-17-6-3-7-18-33/h2-7,10-14,17-23,31,34H,8-9,15-16,24-26H2,1H3,(H,38,42)
InChIKeyRSOCIRPWKZBMMA-UHFFFAOYSA-N
MW644.24 g/mol
LogP6.54
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133264041) has the molecular formula C36H38ClN3O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133264041
Molecular FormulaC36H38ClN3O4S
Molecular Weight644.24 g/mol
Exact Mass643.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C36H38ClN3O4S/c1-27-11-10-14-29(23-27)25-39(34(24-28-12-4-2-5-13-28)36(42)38-31-15-8-9-16-31)35(41)26-40(32-21-19-30(37)20-22-32)45(43,44)33-17-6-3-7-18-33/h2-7,10-14,17-23,31,34H,8-9,15-16,24-26H2,1H3,(H,38,42)
InChIKeyRSOCIRPWKZBMMA-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

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264087
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176263
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093349
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176287
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247877
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176403
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070560
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089796
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264056
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100583191
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125081837

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133264041) is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is RSOCIRPWKZBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O4S/c1-27-11-10-14-29(23-27)25-39(34(24-28-12-4-2-5-13-28)36(42)38-31-15-8-9-16-31)35(41)26-40(32-21-19-30(37)20-22-32)45(43,44)33-17-6-3-7-18-33/h2-7,10-14,17-23,31,34H,8-9,15-16,24-26H2,1H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-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-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133264041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).