(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C34H42ClN3O8S — CID 125062072

About (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125062072) has the molecular formula C34H42ClN3O8S and a molecular weight of 688.24 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 125062072
• Molecular Formula: C34H42ClN3O8S
• Molecular Weight: 688.24 g/mol
• Exact Mass: 687.24
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C34H42ClN3O8S/c1-23(34(40)36-25-12-7-6-8-13-25)37(21-24-11-9-10-14-28(24)35)33(39)22-38(29-19-26(43-2)15-17-30(29)44-3)47(41,42)27-16-18-31(45-4)32(20-27)46-5/h9-11,14-20,23,25H,6-8,12-13,21-22H2,1-5H3,(H,36,40)/t23-/m1/s1
• InChIKey: XIKRWNACZWDMTK-HSZRJFAPSA-N
• XLogP: 5.44
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.24
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125062072) is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

The InChIKey is XIKRWNACZWDMTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H42ClN3O8S/c1-23(34(40)36-25-12-7-6-8-13-25)37(21-24-11-9-10-14-28(24)35)33(39)22-38(29-19-26(43-2)15-17-30(29)44-3)47(41,42)27-16-18-31(45-4)32(20-27)46-5/h9-11,14-20,23,25H,6-8,12-13,21-22H2,1-5H3,(H,36,40)/t23-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 688.24 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125062072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).