(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H39Cl2N3O4S — CID 100586942

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C37H39Cl2N3O4S/c1-27-17-19-29(20-18-27)25-41(35(23-28-11-5-2-6-12-28)37(44)40-31-13-7-3-8-14-31)36(43)26-42(34-22-21-30(38)24-33(34)39)47(45,46)32-15-9-4-10-16-32/h2,4-6,9-12,15-22,24,31,35H,3,7-8,13-14,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyLSWUKJDRDAAMNK-DHUJRADRSA-N
MW692.71 g/mol
LogP7.59
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100586942) has the molecular formula C37H39Cl2N3O4S and a molecular weight of 692.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100586942
Molecular FormulaC37H39Cl2N3O4S
Molecular Weight692.71 g/mol
Exact Mass691.20
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C37H39Cl2N3O4S/c1-27-17-19-29(20-18-27)25-41(35(23-28-11-5-2-6-12-28)37(44)40-31-13-7-3-8-14-31)36(43)26-42(34-22-21-30(38)24-33(34)39)47(45,46)32-15-9-4-10-16-32/h2,4-6,9-12,15-22,24,31,35H,3,7-8,13-14,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyLSWUKJDRDAAMNK-DHUJRADRSA-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

(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601949
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247429
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125081797
(2R)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125092868
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076034
(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505432
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247269
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125081691
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075307
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100586942) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is LSWUKJDRDAAMNK-DHUJRADRSA-N. The full InChI is InChI=1S/C37H39Cl2N3O4S/c1-27-17-19-29(20-18-27)25-41(35(23-28-11-5-2-6-12-28)37(44)40-31-13-7-3-8-14-31)36(43)26-42(34-22-21-30(38)24-33(34)39)47(45,46)32-15-9-4-10-16-32/h2,4-6,9-12,15-22,24,31,35H,3,7-8,13-14,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)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 (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100586942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).