4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C27H27FN4O3S2 — CID 43987988

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987988) has the molecular formula C27H27FN4O3S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987988
• Molecular Formula: C27H27FN4O3S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.15
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C27H27FN4O3S2/c1-31(22-8-3-2-4-9-22)37(34,35)23-13-10-19(11-14-23)26(33)32(18-21-7-5-6-16-29-21)27-30-24-15-12-20(28)17-25(24)36-27/h5-7,10-17,22H,2-4,8-9,18H2,1H3
• InChIKey: XBHIXYKDEYFQAS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987988) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is XBHIXYKDEYFQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S2/c1-31(22-8-3-2-4-9-22)37(34,35)23-13-10-19(11-14-23)26(33)32(18-21-7-5-6-16-29-21)27-30-24-15-12-20(28)17-25(24)36-27/h5-7,10-17,22H,2-4,8-9,18H2,1H3.

What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 538.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).