N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride

C28H30ClN4O5S2- — CID 53352830

About N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride (PubChem CID 53352830) has the molecular formula C28H30ClN4O5S2- and a molecular weight of 602.16 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride
• PubChem CID: 53352830
• Molecular Formula: C28H30ClN4O5S2-
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.14
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.[Cl-]
• InChI: InChI=1S/C28H30N4O5S2.ClH/c1-4-32(21-9-6-5-7-10-21)39(34,35)22-13-11-20(12-14-22)27(33)31(16-8-15-30(2)3)28-29-23-17-24-25(37-19-36-24)18-26(23)38-28;/h5-7,9-14,17-18H,4,8,15-16,19H2,1-3H3;1H/p-1
• InChIKey: KPWNDQHUBQRTNB-UHFFFAOYSA-M
• XLogP: 1.84
• 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	602.16
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride (CID 53352830) is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.[Cl-].

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride?

The InChIKey is KPWNDQHUBQRTNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N4O5S2.ClH/c1-4-32(21-9-6-5-7-10-21)39(34,35)22-13-11-20(12-14-22)27(33)31(16-8-15-30(2)3)28-29-23-17-24-25(37-19-36-24)18-26(23)38-28;/h5-7,9-14,17-18H,4,8,15-16,19H2,1-3H3;1H/p-1.

What are the key properties of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride?

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride has a molecular weight of 602.16 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride is sourced from PubChem (CID 53352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).