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

C37H40ClN3O4S — CID 125088469

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C37H40ClN3O4S/c1-28-13-11-12-16-30(28)26-40(35(25-29-14-5-2-6-15-29)37(43)39-32-17-7-3-8-18-32)36(42)27-41(33-19-9-4-10-20-33)46(44,45)34-23-21-31(38)22-24-34/h2,4-6,9-16,19-24,32,35H,3,7-8,17-18,25-27H2,1H3,(H,39,43)/t35-/m1/s1
InChIKeyWMXBQNLRNGOYTN-PGUFJCEWSA-N
MW658.26 g/mol
LogP6.93
Rot. Bonds12

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

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125088469) has the molecular formula C37H40ClN3O4S and a molecular weight of 658.26 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125088469
Molecular FormulaC37H40ClN3O4S
Molecular Weight658.26 g/mol
Exact Mass657.24
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C37H40ClN3O4S/c1-28-13-11-12-16-30(28)26-40(35(25-29-14-5-2-6-15-29)37(43)39-32-17-7-3-8-18-32)36(42)27-41(33-19-9-4-10-20-33)46(44,45)34-23-21-31(38)22-24-34/h2,4-6,9-16,19-24,32,35H,3,7-8,17-18,25-27H2,1H3,(H,39,43)/t35-/m1/s1
InChIKeyWMXBQNLRNGOYTN-PGUFJCEWSA-N
XLogP6.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.26
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578532
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578833
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089788
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125102862
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176979
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125090587
(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-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084735
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
(2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101728

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125088469) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is WMXBQNLRNGOYTN-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H40ClN3O4S/c1-28-13-11-12-16-30(28)26-40(35(25-29-14-5-2-6-15-29)37(43)39-32-17-7-3-8-18-32)36(42)27-41(33-19-9-4-10-20-33)46(44,45)34-23-21-31(38)22-24-34/h2,4-6,9-16,19-24,32,35H,3,7-8,17-18,25-27H2,1H3,(H,39,43)/t35-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 658.26 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125088469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).