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

C30H34N4O4S2 — CID 43968191

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

4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43968191) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43968191
• Molecular Formula: C30H34N4O4S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.20
• IUPAC Name: 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(C)c3s2)cc1
• InChI: InChI=1S/C30H34N4O4S2/c1-4-34(24-10-6-5-7-11-24)40(36,37)25-15-13-23(14-16-25)29(35)33(20-22-9-8-18-31-19-22)30-32-27-26(38-3)17-12-21(2)28(27)39-30/h8-9,12-19,24H,4-7,10-11,20H2,1-3H3
• InChIKey: VFMWMQPLDMIGAK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43968191) is 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(C)c3s2)cc1.

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

The InChIKey is VFMWMQPLDMIGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-4-34(24-10-6-5-7-11-24)40(36,37)25-15-13-23(14-16-25)29(35)33(20-22-9-8-18-31-19-22)30-32-27-26(38-3)17-12-21(2)28(27)39-30/h8-9,12-19,24H,4-7,10-11,20H2,1-3H3.

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

4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 578.76 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43968191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).