4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H39Cl2N3O5S — CID 125095960

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125095960) has the molecular formula C33H39Cl2N3O5S and a molecular weight of 660.66 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125095960
• Molecular Formula: C33H39Cl2N3O5S
• Molecular Weight: 660.66 g/mol
• Exact Mass: 659.20
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C33H39Cl2N3O5S/c1-43-31-19-18-27(22-29(31)35)38(44(2,41)42)20-10-17-32(39)37(23-25-13-6-9-16-28(25)34)30(21-24-11-4-3-5-12-24)33(40)36-26-14-7-8-15-26/h3-6,9,11-13,16,18-19,22,26,30H,7-8,10,14-15,17,20-21,23H2,1-2H3,(H,36,40)/t30-/m1/s1
• InChIKey: OCIOFADRFRERFY-SSEXGKCCSA-N
• XLogP: 6.25
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125095960) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl.

What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is OCIOFADRFRERFY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H39Cl2N3O5S/c1-43-31-19-18-27(22-29(31)35)38(44(2,41)42)20-10-17-32(39)37(23-25-13-6-9-16-28(25)34)30(21-24-11-4-3-5-12-24)33(40)36-26-14-7-8-15-26/h3-6,9,11-13,16,18-19,22,26,30H,7-8,10,14-15,17,20-21,23H2,1-2H3,(H,36,40)/t30-/m1/s1.

What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 660.66 g/mol, XLogP of 6.25, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125095960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).