4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C30H36FN3O4S — CID 132627464

About 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132627464) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 132627464
• Molecular Formula: C30H36FN3O4S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
• InChI: InChI=1S/C30H36FN3O4S/c1-22-12-10-17-27(23(22)2)34(39(4,37)38)19-11-18-29(35)33(21-25-15-8-9-16-26(25)31)28(30(36)32-3)20-24-13-6-5-7-14-24/h5-10,12-17,28H,11,18-21H2,1-4H3,(H,32,36)
• InChIKey: IPUCEBHYCHUPAC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.37
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-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132627464) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.

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

The InChIKey is IPUCEBHYCHUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-22-12-10-17-27(23(22)2)34(39(4,37)38)19-11-18-29(35)33(21-25-15-8-9-16-26(25)31)28(30(36)32-3)20-24-13-6-5-7-14-24/h5-10,12-17,28H,11,18-21H2,1-4H3,(H,32,36).

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 553.70 g/mol, XLogP of 4.37, 12 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-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132627464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).