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

C32H38ClN3O4S — CID 125083002

IUPAC(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H38ClN3O4S/c1-24-13-15-26(16-14-24)22-35(31(37)23-36(41(2,39)40)29-19-17-27(33)18-20-29)30(21-25-9-5-3-6-10-25)32(38)34-28-11-7-4-8-12-28/h3,5-6,9-10,13-20,28,30H,4,7-8,11-12,21-23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyPIAVFGLUIFFARE-SSEXGKCCSA-N
MW596.19 g/mol
LogP5.50
Rot. Bonds11

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

(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125083002) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125083002
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H38ClN3O4S/c1-24-13-15-26(16-14-24)22-35(31(37)23-36(41(2,39)40)29-19-17-27(33)18-20-29)30(21-25-9-5-3-6-10-25)32(38)34-28-11-7-4-8-12-28/h3,5-6,9-10,13-20,28,30H,4,7-8,11-12,21-23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyPIAVFGLUIFFARE-SSEXGKCCSA-N
XLogP5.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176764
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505559
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093266
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133247285
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247343
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080996
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176783
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177687
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248288
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125083002) is (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is PIAVFGLUIFFARE-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-24-13-15-26(16-14-24)22-35(31(37)23-36(41(2,39)40)29-19-17-27(33)18-20-29)30(21-25-9-5-3-6-10-25)32(38)34-28-11-7-4-8-12-28/h3,5-6,9-10,13-20,28,30H,4,7-8,11-12,21-23H2,1-2H3,(H,34,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 596.19 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125083002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).