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

C33H39ClFN3O5S — CID 133248731

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

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133248731) has the molecular formula C33H39ClFN3O5S and a molecular weight of 644.21 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 133248731
• Molecular Formula: C33H39ClFN3O5S
• Molecular Weight: 644.21 g/mol
• Exact Mass: 643.23
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C33H39ClFN3O5S/c1-43-31-19-18-27(22-28(31)34)38(44(2,41)42)20-10-17-32(39)37(23-25-13-6-9-16-29(25)35)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)
• InChIKey: NAWCTHCQZCVEIA-UHFFFAOYSA-N
• XLogP: 5.73
• 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	644.21
LogP ≤ 5	5.73
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-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 133248731) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl.

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

The InChIKey is NAWCTHCQZCVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN3O5S/c1-43-31-19-18-27(22-28(31)34)38(44(2,41)42)20-10-17-32(39)37(23-25-13-6-9-16-29(25)35)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).

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

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 644.21 g/mol, XLogP of 5.73, 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-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133248731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).