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

C29H32F3N3O4S — CID 132631040

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

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 132631040) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
• PubChem CID: 132631040
• Molecular Formula: C29H32F3N3O4S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.21
• IUPAC Name: 4-(3,4-difluoro-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(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H32F3N3O4S/c1-3-33-29(37)27(18-21-8-5-4-6-9-21)34(20-22-11-13-23(30)14-12-22)28(36)10-7-17-35(40(2,38)39)24-15-16-25(31)26(32)19-24/h4-6,8-9,11-16,19,27H,3,7,10,17-18,20H2,1-2H3,(H,33,37)
• InChIKey: XTNIERXWGDRJKC-UHFFFAOYSA-N
• XLogP: 4.43
• 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	575.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (CID 132631040) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3,4-difluoro-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(c1ccc(F)c(F)c1)S(C)(=O)=O.

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

The InChIKey is XTNIERXWGDRJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-3-33-29(37)27(18-21-8-5-4-6-9-21)34(20-22-11-13-23(30)14-12-22)28(36)10-7-17-35(40(2,38)39)24-15-16-25(31)26(32)19-24/h4-6,8-9,11-16,19,27H,3,7,10,17-18,20H2,1-2H3,(H,33,37).

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

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 575.65 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 132631040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).