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

C28H30F2N4O3S2 — CID 43988049

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988049) has the molecular formula C28H30F2N4O3S2 and a molecular weight of 572.70 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988049
• Molecular Formula: C28H30F2N4O3S2
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.17
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-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)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C28H30F2N4O3S2/c1-18(2)15-33(16-19(3)4)39(36,37)23-10-8-20(9-11-23)27(35)34(17-22-7-5-6-12-31-22)28-32-26-24(30)13-21(29)14-25(26)38-28/h5-14,18-19H,15-17H2,1-4H3
• InChIKey: GZKIQOCJCGWVGZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	6.12
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988049) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-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)c2nc3c(F)cc(F)cc3s2)cc1.

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

The InChIKey is GZKIQOCJCGWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O3S2/c1-18(2)15-33(16-19(3)4)39(36,37)23-10-8-20(9-11-23)27(35)34(17-22-7-5-6-12-31-22)28-32-26-24(30)13-21(29)14-25(26)38-28/h5-14,18-19H,15-17H2,1-4H3.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 572.70 g/mol, XLogP of 6.12, 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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).