4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C28H41ClN4O5S2 — CID 44924863

About 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44924863) has the molecular formula C28H41ClN4O5S2 and a molecular weight of 613.25 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 44924863
• Molecular Formula: C28H41ClN4O5S2
• Molecular Weight: 613.25 g/mol
• Exact Mass: 612.22
• IUPAC Name: 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl
• InChI: InChI=1S/C28H40N4O5S2.ClH/c1-7-9-17-31(18-10-8-2)39(34,35)22-13-11-21(12-14-22)27(33)32(20-19-30(3)4)28-29-25-23(36-5)15-16-24(37-6)26(25)38-28;/h11-16H,7-10,17-20H2,1-6H3;1H
• InChIKey: NZMSUWGEWOEJSS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.25
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The IUPAC name of 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44924863) is 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The canonical SMILES for 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The InChIKey is NZMSUWGEWOEJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S2.ClH/c1-7-9-17-31(18-10-8-2)39(34,35)22-13-11-21(12-14-22)27(33)32(20-19-30(3)4)28-29-25-23(36-5)15-16-24(37-6)26(25)38-28;/h11-16H,7-10,17-20H2,1-6H3;1H.

What are the key properties of 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 613.25 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44924863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).