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

C29H29F3N4O4S2 — CID 121047181

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

4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 121047181) has the molecular formula C29H29F3N4O4S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 121047181
• Molecular Formula: C29H29F3N4O4S2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.16
• IUPAC Name: 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• SMILES: CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C(F)(F)F)cccc3s2)cc1
• InChI: InChI=1S/C29H29F3N4O4S2/c1-34(22-7-3-2-4-8-22)42(38,39)23-13-11-21(12-14-23)27(37)36(16-6-15-35-17-19-40-20-18-35)28-33-26-24(29(30,31)32)9-5-10-25(26)41-28/h2-5,7-14H,6,15-20H2,1H3
• InChIKey: RHYMSSRKAZALRK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 121047181) is 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

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

The canonical SMILES for 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C(F)(F)F)cccc3s2)cc1.

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

The InChIKey is RHYMSSRKAZALRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4S2/c1-34(22-7-3-2-4-8-22)42(38,39)23-13-11-21(12-14-23)27(37)36(16-6-15-35-17-19-40-20-18-35)28-33-26-24(29(30,31)32)9-5-10-25(26)41-28/h2-5,7-14H,6,15-20H2,1H3.

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

4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 618.70 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 121047181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).