3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C28H24N4O3S2 — CID 43968037

About 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43968037) has the molecular formula C28H24N4O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43968037
• Molecular Formula: C28H24N4O3S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.13
• IUPAC Name: 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc2nc(N(Cc3cccnc3)C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2cc1C
• InChI: InChI=1S/C28H24N4O3S2/c1-19-14-25-26(15-20(19)2)36-28(30-25)32(18-21-8-7-13-29-17-21)27(33)22-9-6-10-23(16-22)31-37(34,35)24-11-4-3-5-12-24/h3-17,31H,18H2,1-2H3
• InChIKey: FPMUVYXTCREKNT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43968037) is 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2cc1C.

What is the InChIKey of 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is FPMUVYXTCREKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S2/c1-19-14-25-26(15-20(19)2)36-28(30-25)32(18-21-8-7-13-29-17-21)27(33)22-9-6-10-23(16-22)31-37(34,35)24-11-4-3-5-12-24/h3-17,31H,18H2,1-2H3.

What are the key properties of 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 528.66 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43968037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).