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

C31H38FN3O4S — CID 132629804

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 132629804) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
• PubChem CID: 132629804
• Molecular Formula: C31H38FN3O4S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.26
• IUPAC Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
• InChI: InChI=1S/C31H38FN3O4S/c1-5-33-31(37)29(21-25-12-7-6-8-13-25)34(22-26-16-18-27(32)19-17-26)30(36)15-10-20-35(40(4,38)39)28-14-9-11-23(2)24(28)3/h6-9,11-14,16-19,29H,5,10,15,20-22H2,1-4H3,(H,33,37)
• InChIKey: VXZBJDAKXMZAHG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.76
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-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?

The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (CID 132629804) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.

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

The InChIKey is VXZBJDAKXMZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-5-33-31(37)29(21-25-12-7-6-8-13-25)34(22-26-16-18-27(32)19-17-26)30(36)15-10-20-35(40(4,38)39)28-14-9-11-23(2)24(28)3/h6-9,11-14,16-19,29H,5,10,15,20-22H2,1-4H3,(H,33,37).

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 567.73 g/mol, XLogP of 4.76, 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-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 132629804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).