4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C29H32N4O5S2 — CID 43966254

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966254) has the molecular formula C29H32N4O5S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966254
• Molecular Formula: C29H32N4O5S2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.18
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2cc1OC
• InChI: InChI=1S/C29H32N4O5S2/c1-32(22-9-5-4-6-10-22)40(35,36)23-13-11-21(12-14-23)28(34)33(19-20-8-7-15-30-18-20)29-31-24-16-25(37-2)26(38-3)17-27(24)39-29/h7-8,11-18,22H,4-6,9-10,19H2,1-3H3
• InChIKey: CDNNNPNNIVEPOA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966254) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2cc1OC.

What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is CDNNNPNNIVEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S2/c1-32(22-9-5-4-6-10-22)40(35,36)23-13-11-21(12-14-23)28(34)33(19-20-8-7-15-30-18-20)29-31-24-16-25(37-2)26(38-3)17-27(24)39-29/h7-8,11-18,22H,4-6,9-10,19H2,1-3H3.

What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 580.73 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).