4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

C28H21F3N4O3S2 — CID 121045762

About 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 121045762) has the molecular formula C28H21F3N4O3S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 121045762
• Molecular Formula: C28H21F3N4O3S2
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.10
• IUPAC Name: 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• SMILES: CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C(F)(F)F)cccc3s2)cc1
• InChI: InChI=1S/C28H21F3N4O3S2/c1-34(21-9-3-2-4-10-21)40(37,38)22-15-13-19(14-16-22)26(36)35(18-20-8-5-6-17-32-20)27-33-25-23(28(29,30)31)11-7-12-24(25)39-27/h2-17H,18H2,1H3
• InChIKey: IMANJSOHOUIRQS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 121045762) is 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C(F)(F)F)cccc3s2)cc1.

What is the InChIKey of 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is IMANJSOHOUIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S2/c1-34(21-9-3-2-4-10-21)40(37,38)22-15-13-19(14-16-22)26(36)35(18-20-8-5-6-17-32-20)27-33-25-23(28(29,30)31)11-7-12-24(25)39-27/h2-17H,18H2,1H3.

What are the key properties of 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 582.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 121045762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).