4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H40FN3O4S — CID 100511661

About 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100511661) has the molecular formula C32H40FN3O4S and a molecular weight of 581.75 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100511661
• Molecular Formula: C32H40FN3O4S
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.27
• IUPAC Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1C
• InChI: InChI=1S/C32H40FN3O4S/c1-23(2)34-32(38)30(21-26-14-7-6-8-15-26)35(22-27-16-9-10-17-28(27)33)31(37)19-12-20-36(41(5,39)40)29-18-11-13-24(3)25(29)4/h6-11,13-18,23,30H,12,19-22H2,1-5H3,(H,34,38)/t30-/m0/s1
• InChIKey: AGPVYTDDYWPAGM-PMERELPUSA-N
• XLogP: 5.15
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100511661) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1C.

What is the InChIKey of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is AGPVYTDDYWPAGM-PMERELPUSA-N. The full InChI is InChI=1S/C32H40FN3O4S/c1-23(2)34-32(38)30(21-26-14-7-6-8-15-26)35(22-27-16-9-10-17-28(27)33)31(37)19-12-20-36(41(5,39)40)29-18-11-13-24(3)25(29)4/h6-11,13-18,23,30H,12,19-22H2,1-5H3,(H,34,38)/t30-/m0/s1.

What are the key properties of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 581.75 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100511661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).