N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

C29H25ClN4O3S2 — CID 43988246

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988246) has the molecular formula C29H25ClN4O3S2 and a molecular weight of 577.13 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988246
• Molecular Formula: C29H25ClN4O3S2
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C29H25ClN4O3S2/c1-3-34(23-10-5-4-6-11-23)39(36,37)24-15-13-21(14-16-24)28(35)33(19-22-9-7-8-18-31-22)29-32-26-20(2)12-17-25(30)27(26)38-29/h4-18H,3,19H2,1-2H3
• InChIKey: KLUQSAZSVAOWPA-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide (CID 43988246) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1.

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

The InChIKey is KLUQSAZSVAOWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3S2/c1-3-34(23-10-5-4-6-11-23)39(36,37)24-15-13-21(14-16-24)28(35)33(19-22-9-7-8-18-31-22)29-32-26-20(2)12-17-25(30)27(26)38-29/h4-18H,3,19H2,1-2H3.

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 577.13 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).