4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H33ClFN3O5S — CID 125068643

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125068643) has the molecular formula C25H33ClFN3O5S and a molecular weight of 542.07 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125068643
• Molecular Formula: C25H33ClFN3O5S
• Molecular Weight: 542.07 g/mol
• Exact Mass: 541.18
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C25H33ClFN3O5S/c1-17(2)28-25(32)18(3)29(16-19-9-6-7-10-22(19)27)24(31)11-8-14-30(36(5,33)34)20-12-13-23(35-4)21(26)15-20/h6-7,9-10,12-13,15,17-18H,8,11,14,16H2,1-5H3,(H,28,32)/t18-/m1/s1
• InChIKey: LOPDNCRKNRMAKW-GOSISDBHSA-N
• XLogP: 3.98
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.07
LogP ≤ 5	3.98
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-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125068643) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl.

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

The InChIKey is LOPDNCRKNRMAKW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33ClFN3O5S/c1-17(2)28-25(32)18(3)29(16-19-9-6-7-10-22(19)27)24(31)11-8-14-30(36(5,33)34)20-12-13-23(35-4)21(26)15-20/h6-7,9-10,12-13,15,17-18H,8,11,14,16H2,1-5H3,(H,28,32)/t18-/m1/s1.

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

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 542.07 g/mol, XLogP of 3.98, 12 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-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).