2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H41Cl2N3O5S — CID 133177385

IUPAC2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C38H41Cl2N3O5S/c1-2-48-34-20-18-33(19-21-34)43(49(46,47)35-22-16-30(39)17-23-35)27-37(44)42(26-29-12-9-13-31(40)24-29)36(25-28-10-5-3-6-11-28)38(45)41-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,2,4,7-8,14-15,25-27H2,1H3,(H,41,45)
InChIKeyVCZRZOGDHKOEHL-UHFFFAOYSA-N
MW722.74 g/mol
LogP7.68
Rot. Bonds14

About 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177385) has the molecular formula C38H41Cl2N3O5S and a molecular weight of 722.74 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177385
Molecular FormulaC38H41Cl2N3O5S
Molecular Weight722.74 g/mol
Exact Mass721.21
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C38H41Cl2N3O5S/c1-2-48-34-20-18-33(19-21-34)43(49(46,47)35-22-16-30(39)17-23-35)27-37(44)42(26-29-12-9-13-31(40)24-29)36(25-28-10-5-3-6-11-28)38(45)41-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,2,4,7-8,14-15,25-27H2,1H3,(H,41,45)
InChIKeyVCZRZOGDHKOEHL-UHFFFAOYSA-N
XLogP7.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597309
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247998
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501361
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520759
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247877
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100660081
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212765
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597377
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077636
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545684
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248019
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583166

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177385) is 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VCZRZOGDHKOEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N3O5S/c1-2-48-34-20-18-33(19-21-34)43(49(46,47)35-22-16-30(39)17-23-35)27-37(44)42(26-29-12-9-13-31(40)24-29)36(25-28-10-5-3-6-11-28)38(45)41-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,2,4,7-8,14-15,25-27H2,1H3,(H,41,45).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 722.74 g/mol, XLogP of 7.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).