4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

C28H39ClN4O5S2 — CID 24892015

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 24892015) has the molecular formula C28H39ClN4O5S2 and a molecular weight of 611.23 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• PubChem CID: 24892015
• Molecular Formula: C28H39ClN4O5S2
• Molecular Weight: 611.23 g/mol
• Exact Mass: 610.21
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2cc1OC.Cl
• InChI: InChI=1S/C28H38N4O5S2.ClH/c1-30(2)16-9-17-32(28-29-23-18-24(36-4)25(37-5)19-26(23)38-28)27(33)20-12-14-22(15-13-20)39(34,35)31(3)21-10-7-6-8-11-21;/h12-15,18-19,21H,6-11,16-17H2,1-5H3;1H
• InChIKey: NREHPCCDCDEMDB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.23
LogP ≤ 5	5.29
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-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 24892015) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2cc1OC.Cl.

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

The InChIKey is NREHPCCDCDEMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S2.ClH/c1-30(2)16-9-17-32(28-29-23-18-24(36-4)25(37-5)19-26(23)38-28)27(33)20-12-14-22(15-13-20)39(34,35)31(3)21-10-7-6-8-11-21;/h12-15,18-19,21H,6-11,16-17H2,1-5H3;1H.

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

4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 611.23 g/mol, XLogP of 5.29, 11 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-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 24892015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).