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

C27H28N4O3S2 — CID 16939335

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

4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 16939335) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 16939335
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12
• InChI: InChI=1S/C27H28N4O3S2/c1-18(2)23-7-4-8-24-25(23)29-27(35-24)31(17-19-6-5-15-28-16-19)26(32)20-9-13-22(14-10-20)36(33,34)30(3)21-11-12-21/h4-10,13-16,18,21H,11-12,17H2,1-3H3
• InChIKey: YOLYNBADIZCQDT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 16939335) is 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12.

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

The InChIKey is YOLYNBADIZCQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-18(2)23-7-4-8-24-25(23)29-27(35-24)31(17-19-6-5-15-28-16-19)26(32)20-9-13-22(14-10-20)36(33,34)30(3)21-11-12-21/h4-10,13-16,18,21H,11-12,17H2,1-3H3.

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

4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 16939335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).