4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

C27H28F3N3O3S — CID 94864424

About 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (PubChem CID 94864424) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
• PubChem CID: 94864424
• Molecular Formula: C27H28F3N3O3S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.18
• IUPAC Name: 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
• SMILES: C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)C1
• InChI: InChI=1S/C27H28F3N3O3S/c1-19-4-3-15-33(17-19)18-20-7-9-21(10-8-20)26(34)31-23-11-13-25(14-12-23)37(35,36)32-24-6-2-5-22(16-24)27(28,29)30/h2,5-14,16,19,32H,3-4,15,17-18H2,1H3,(H,31,34)/t19-/m0/s1
• InChIKey: KMGWTTBMTRRZGJ-IBGZPJMESA-N
• XLogP: 5.99
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (CID 94864424) is 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)C1.

What is the InChIKey of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?

The InChIKey is KMGWTTBMTRRZGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-19-4-3-15-33(17-19)18-20-7-9-21(10-8-20)26(34)31-23-11-13-25(14-12-23)37(35,36)32-24-6-2-5-22(16-24)27(28,29)30/h2,5-14,16,19,32H,3-4,15,17-18H2,1H3,(H,31,34)/t19-/m0/s1.

What are the key properties of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?

4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide has a molecular weight of 531.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 94864424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).