4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C31H37ClN4O5S2 — CID 44936656

About 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44936656) has the molecular formula C31H37ClN4O5S2 and a molecular weight of 645.25 g/mol. Its IUPAC name is 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• PubChem CID: 44936656
• Molecular Formula: C31H37ClN4O5S2
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.19
• IUPAC Name: 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1.Cl
• InChI: InChI=1S/C31H36N4O5S2.ClH/c1-4-35(25-9-6-5-7-10-25)42(37,38)26-14-12-24(13-15-26)30(36)34(18-8-17-33-19-21-40-22-20-33)31-32-28-27(39-3)16-11-23(2)29(28)41-31;/h5-7,9-16H,4,8,17-22H2,1-3H3;1H
• InChIKey: NKCRBGCMBXVDGP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The IUPAC name of 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44936656) is 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The canonical SMILES for 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1.Cl.

What is the InChIKey of 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

The InChIKey is NKCRBGCMBXVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S2.ClH/c1-4-35(25-9-6-5-7-10-25)42(37,38)26-14-12-24(13-15-26)30(36)34(18-8-17-33-19-21-40-22-20-33)31-32-28-27(39-3)16-11-23(2)29(28)41-31;/h5-7,9-16H,4,8,17-22H2,1-3H3;1H.

What are the key properties of 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?

4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 645.25 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44936656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).