4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C27H30N4O5S2 — CID 43966435

About 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966435) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966435
• Molecular Formula: C27H30N4O5S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.17
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1
• InChI: InChI=1S/C27H30N4O5S2/c1-5-6-16-30(2)38(33,34)21-11-9-20(10-12-21)26(32)31(18-19-8-7-15-28-17-19)27-29-24-22(35-3)13-14-23(36-4)25(24)37-27/h7-15,17H,5-6,16,18H2,1-4H3
• InChIKey: BUMNYSVHAOPCGF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966435) is 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is BUMNYSVHAOPCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-5-6-16-30(2)38(33,34)21-11-9-20(10-12-21)26(32)31(18-19-8-7-15-28-17-19)27-29-24-22(35-3)13-14-23(36-4)25(24)37-27/h7-15,17H,5-6,16,18H2,1-4H3.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 554.69 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).