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

C30H36N4O4S2 — CID 43966074

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966074) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966074
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12
• InChI: InChI=1S/C30H36N4O4S2/c1-6-38-26-10-7-11-27-28(26)32-30(39-27)34(20-23-9-8-16-31-17-23)29(35)24-12-14-25(15-13-24)40(36,37)33(18-21(2)3)19-22(4)5/h7-17,21-22H,6,18-20H2,1-5H3
• InChIKey: FGTQCKOZYJFKFA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966074) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12.

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

The InChIKey is FGTQCKOZYJFKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-6-38-26-10-7-11-27-28(26)32-30(39-27)34(20-23-9-8-16-31-17-23)29(35)24-12-14-25(15-13-24)40(36,37)33(18-21(2)3)19-22(4)5/h7-17,21-22H,6,18-20H2,1-5H3.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 580.78 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).