(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O4S — CID 100550184

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H36ClN3O4S/c1-19-13-20(2)15-25(14-19)31(36(4,34)35)18-26(32)30(17-22-9-8-10-23(28)16-22)21(3)27(33)29-24-11-6-5-7-12-24/h8-10,13-16,21,24H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t21-/m0/s1
InChIKeyGWPWOLLAHWYSNA-NRFANRHFSA-N
MW534.12 g/mol
LogP4.59
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100550184) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100550184
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H36ClN3O4S/c1-19-13-20(2)15-25(14-19)31(36(4,34)35)18-26(32)30(17-22-9-8-10-23(28)16-22)21(3)27(33)29-24-11-6-5-7-12-24/h8-10,13-16,21,24H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t21-/m0/s1
InChIKeyGWPWOLLAHWYSNA-NRFANRHFSA-N
XLogP4.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125080907
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125085323
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132625298
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125086593
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198281
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261696
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125098343
2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100503155
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100550184) is (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is GWPWOLLAHWYSNA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-19-13-20(2)15-25(14-19)31(36(4,34)35)18-26(32)30(17-22-9-8-10-23(28)16-22)21(3)27(33)29-24-11-6-5-7-12-24/h8-10,13-16,21,24H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 534.12 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100550184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).