4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

C28H31ClN4O5S2 — CID 24892421

About 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 24892421) has the molecular formula C28H31ClN4O5S2 and a molecular weight of 603.17 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 24892421
• Molecular Formula: C28H31ClN4O5S2
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.14
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C28H30N4O5S2.ClH/c1-30(2)14-7-15-32(28-29-23-16-24-25(37-19-36-24)17-26(23)38-28)27(33)21-10-12-22(13-11-21)39(34,35)31(3)18-20-8-5-4-6-9-20;/h4-6,8-13,16-17H,7,14-15,18-19H2,1-3H3;1H
• InChIKey: BNRISRPMTTUVGH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 24892421) is 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.

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

The InChIKey is BNRISRPMTTUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2.ClH/c1-30(2)14-7-15-32(28-29-23-16-24-25(37-19-36-24)17-26(23)38-28)27(33)21-10-12-22(13-11-21)39(34,35)31(3)18-20-8-5-4-6-9-20;/h4-6,8-13,16-17H,7,14-15,18-19H2,1-3H3;1H.

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

4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 603.17 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 24892421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).