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

C37H39Cl2N3O4S — CID 133176979

IUPAC2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H39Cl2N3O4S/c1-27-16-22-33(23-17-27)47(45,46)42(32-20-18-30(38)19-21-32)26-36(43)41(25-29-12-8-9-15-34(29)39)35(24-28-10-4-2-5-11-28)37(44)40-31-13-6-3-7-14-31/h2,4-5,8-12,15-23,31,35H,3,6-7,13-14,24-26H2,1H3,(H,40,44)
InChIKeyBARWCKFIMBOJAZ-UHFFFAOYSA-N
MW692.71 g/mol
LogP7.59
Rot. Bonds12

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

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176979) has the molecular formula C37H39Cl2N3O4S and a molecular weight of 692.71 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133176979
Molecular FormulaC37H39Cl2N3O4S
Molecular Weight692.71 g/mol
Exact Mass691.20
IUPAC Name2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H39Cl2N3O4S/c1-27-16-22-33(23-17-27)47(45,46)42(32-20-18-30(38)19-21-32)26-36(43)41(25-29-12-8-9-15-34(29)39)35(24-28-10-4-2-5-11-28)37(44)40-31-13-6-3-7-14-31/h2,4-5,8-12,15-23,31,35H,3,6-7,13-14,24-26H2,1H3,(H,40,44)
InChIKeyBARWCKFIMBOJAZ-UHFFFAOYSA-N
XLogP7.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176925
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607704
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125098693
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100539617
2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247599
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093266
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247767
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247666
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212352
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176979) is 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is BARWCKFIMBOJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2N3O4S/c1-27-16-22-33(23-17-27)47(45,46)42(32-20-18-30(38)19-21-32)26-36(43)41(25-29-12-8-9-15-34(29)39)35(24-28-10-4-2-5-11-28)37(44)40-31-13-6-3-7-14-31/h2,4-5,8-12,15-23,31,35H,3,6-7,13-14,24-26H2,1H3,(H,40,44).
What are the key properties of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 692.71 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).