4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C29H34N4O3S2 — CID 43987665

About 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987665) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987665
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C29H34N4O3S2/c1-5-7-19-32(6-2)38(35,36)24-16-14-22(15-17-24)28(34)33(20-23-11-8-9-18-30-23)29-31-27-25(21(3)4)12-10-13-26(27)37-29/h8-18,21H,5-7,19-20H2,1-4H3
• InChIKey: DCZQMGQMYCQCJK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987665) is 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1.

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

The InChIKey is DCZQMGQMYCQCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-5-7-19-32(6-2)38(35,36)24-16-14-22(15-17-24)28(34)33(20-23-11-8-9-18-30-23)29-31-27-25(21(3)4)12-10-13-26(27)37-29/h8-18,21H,5-7,19-20H2,1-4H3.

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

4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 550.75 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).