(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O4S — CID 125081728

About (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125081728) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 125081728
• Molecular Formula: C27H36ClN3O4S
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.21
• IUPAC Name: (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
• SMILES: Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C27H36ClN3O4S/c1-19-10-8-11-20(2)26(19)31(36(4,34)35)18-25(32)30(17-22-12-9-13-23(28)16-22)21(3)27(33)29-24-14-6-5-7-15-24/h8-13,16,21,24H,5-7,14-15,17-18H2,1-4H3,(H,29,33)/t21-/m1/s1
• InChIKey: AMLHPPCJWNADIG-OAQYLSRUSA-N
• XLogP: 4.59
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125081728) is (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The InChIKey is AMLHPPCJWNADIG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-19-10-8-11-20(2)26(19)31(36(4,34)35)18-25(32)30(17-22-12-9-13-23(28)16-22)21(3)27(33)29-24-14-6-5-7-15-24/h8-13,16,21,24H,5-7,14-15,17-18H2,1-4H3,(H,29,33)/t21-/m1/s1.

What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-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 (2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125081728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).