4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C28H31FN4O3S2 — CID 43987979

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987979) has the molecular formula C28H31FN4O3S2 and a molecular weight of 554.71 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987979
• Molecular Formula: C28H31FN4O3S2
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.18
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H31FN4O3S2/c1-19(2)16-32(17-20(3)4)38(35,36)24-11-8-21(9-12-24)27(34)33(18-23-7-5-6-14-30-23)28-31-25-13-10-22(29)15-26(25)37-28/h5-15,19-20H,16-18H2,1-4H3
• InChIKey: LQRACSIPUPZKMI-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987979) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is LQRACSIPUPZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S2/c1-19(2)16-32(17-20(3)4)38(35,36)24-11-8-21(9-12-24)27(34)33(18-23-7-5-6-14-30-23)28-31-25-13-10-22(29)15-26(25)37-28/h5-15,19-20H,16-18H2,1-4H3.

What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 554.71 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).