2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

C28H33F2N5O4S — CID 169026731

About 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (PubChem CID 169026731) has the molecular formula C28H33F2N5O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
• PubChem CID: 169026731
• Molecular Formula: C28H33F2N5O4S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
• SMILES: C[C@H]1CCCCN1C(=O)CC(C(N)=O)([C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C28H33F2N5O4S/c1-18-8-6-7-13-35(18)25(36)15-28(27(31)37,40(38,39)33-16-20-9-4-3-5-10-20)19(2)26-32-17-24(34-26)22-12-11-21(29)14-23(22)30/h3-5,9-12,14,17-19,33H,6-8,13,15-16H2,1-2H3,(H2,31,37)(H,32,34)/t18-,19-,28?/m0/s1
• InChIKey: AQCCULANOAIWFG-OQYLILOHSA-N
• XLogP: 3.59
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?

The IUPAC name of 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (CID 169026731) is 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.

What is the SMILES notation for 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?

The canonical SMILES for 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is C[C@H]1CCCCN1C(=O)CC(C(N)=O)([C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1)S(=O)(=O)NCc1ccccc1.

What is the InChIKey of 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?

The InChIKey is AQCCULANOAIWFG-OQYLILOHSA-N. The full InChI is InChI=1S/C28H33F2N5O4S/c1-18-8-6-7-13-35(18)25(36)15-28(27(31)37,40(38,39)33-16-20-9-4-3-5-10-20)19(2)26-32-17-24(34-26)22-12-11-21(29)14-23(22)30/h3-5,9-12,14,17-19,33H,6-8,13,15-16H2,1-2H3,(H2,31,37)(H,32,34)/t18-,19-,28?/m0/s1.

What are the key properties of 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?

2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide has a molecular weight of 573.67 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylsulfamoyl)-2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 169026731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).