N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C29H33ClN4O4S2 — CID 44934249

About N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44934249) has the molecular formula C29H33ClN4O4S2 and a molecular weight of 601.19 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• PubChem CID: 44934249
• Molecular Formula: C29H33ClN4O4S2
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.16
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl
• InChI: InChI=1S/C29H32N4O4S2.ClH/c1-2-33(24-9-4-3-5-10-24)39(35,36)25-15-13-23(14-16-25)28(34)32(18-8-17-31-19-21-37-22-20-31)29-30-26-11-6-7-12-27(26)38-29;/h3-7,9-16H,2,8,17-22H2,1H3;1H
• InChIKey: PPSVXJZFFVXIES-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44934249) is N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The InChIKey is PPSVXJZFFVXIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2.ClH/c1-2-33(24-9-4-3-5-10-24)39(35,36)25-15-13-23(14-16-25)28(34)32(18-8-17-31-19-21-37-22-20-31)29-30-26-11-6-7-12-27(26)38-29;/h3-7,9-16H,2,8,17-22H2,1H3;1H.

What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 601.19 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44934249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).