2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H41Cl2N3O4S — CID 133177326

IUPAC2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C38H41Cl2N3O4S/c1-27-19-21-33(22-20-27)48(46,47)43(35-18-10-17-34(40)28(35)2)26-37(44)42(25-30-13-9-14-31(39)23-30)36(24-29-11-5-3-6-12-29)38(45)41-32-15-7-4-8-16-32/h3,5-6,9-14,17-23,32,36H,4,7-8,15-16,24-26H2,1-2H3,(H,41,45)
InChIKeyGVLQWCDTUJBJTC-UHFFFAOYSA-N
MW706.74 g/mol
LogP7.89
Rot. Bonds12

About 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177326) has the molecular formula C38H41Cl2N3O4S and a molecular weight of 706.74 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177326
Molecular FormulaC38H41Cl2N3O4S
Molecular Weight706.74 g/mol
Exact Mass705.22
IUPAC Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C38H41Cl2N3O4S/c1-27-19-21-33(22-20-27)48(46,47)43(35-18-10-17-34(40)28(35)2)26-37(44)42(25-30-13-9-14-31(39)23-30)36(24-29-11-5-3-6-12-29)38(45)41-32-15-7-4-8-16-32/h3,5-6,9-14,17-23,32,36H,4,7-8,15-16,24-26H2,1-2H3,(H,41,45)
InChIKeyGVLQWCDTUJBJTC-UHFFFAOYSA-N
XLogP7.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.74
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596504
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176672
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100599136
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176627
(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101630
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591654
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212703
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596343
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177374
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500460
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083428
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093344

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177326) is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is GVLQWCDTUJBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N3O4S/c1-27-19-21-33(22-20-27)48(46,47)43(35-18-10-17-34(40)28(35)2)26-37(44)42(25-30-13-9-14-31(39)23-30)36(24-29-11-5-3-6-12-29)38(45)41-32-15-7-4-8-16-32/h3,5-6,9-14,17-23,32,36H,4,7-8,15-16,24-26H2,1-2H3,(H,41,45).
What are the key properties of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 706.74 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).