2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H37Cl2N3O4S — CID 133177359

IUPAC2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H37Cl2N3O4S/c1-23-16-17-27(34)20-29(23)37(42(2,40)41)22-31(38)36(21-25-12-9-13-26(33)18-25)30(19-24-10-5-3-6-11-24)32(39)35-28-14-7-4-8-15-28/h3,5-6,9-13,16-18,20,28,30H,4,7-8,14-15,19,21-22H2,1-2H3,(H,35,39)
InChIKeyAAWKHLNJONPWOX-UHFFFAOYSA-N
MW630.64 g/mol
LogP6.16
Rot. Bonds11

About 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177359) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177359
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H37Cl2N3O4S/c1-23-16-17-27(34)20-29(23)37(42(2,40)41)22-31(38)36(21-25-12-9-13-26(33)18-25)30(19-24-10-5-3-6-11-24)32(39)35-28-14-7-4-8-15-28/h3,5-6,9-13,16-18,20,28,30H,4,7-8,14-15,19,21-22H2,1-2H3,(H,35,39)
InChIKeyAAWKHLNJONPWOX-UHFFFAOYSA-N
XLogP6.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500672
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100616710
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082534
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248644
(2S)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525328
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099757
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502118
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099434
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573235
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198339
N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264177
(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177359) is 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is AAWKHLNJONPWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-23-16-17-27(34)20-29(23)37(42(2,40)41)22-31(38)36(21-25-12-9-13-26(33)18-25)30(19-24-10-5-3-6-11-24)32(39)35-28-14-7-4-8-15-28/h3,5-6,9-13,16-18,20,28,30H,4,7-8,14-15,19,21-22H2,1-2H3,(H,35,39).
What are the key properties of 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 630.64 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).