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

C29H32Cl2N4O4S2 — CID 44934761

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

N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44934761) has the molecular formula C29H32Cl2N4O4S2 and a molecular weight of 635.64 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• PubChem CID: 44934761
• Molecular Formula: C29H32Cl2N4O4S2
• Molecular Weight: 635.64 g/mol
• Exact Mass: 634.12
• IUPAC Name: N-(4-chloro-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)c2nc3c(Cl)cccc3s2)cc1.Cl
• InChI: InChI=1S/C29H31ClN4O4S2.ClH/c1-2-34(23-8-4-3-5-9-23)40(36,37)24-14-12-22(13-15-24)28(35)33(17-7-16-32-18-20-38-21-19-32)29-31-27-25(30)10-6-11-26(27)39-29;/h3-6,8-15H,2,7,16-21H2,1H3;1H
• InChIKey: NHPVTMJYEKNYLB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44934761) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

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

The canonical SMILES for N-(4-chloro-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)c2nc3c(Cl)cccc3s2)cc1.Cl.

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

The InChIKey is NHPVTMJYEKNYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S2.ClH/c1-2-34(23-8-4-3-5-9-23)40(36,37)24-14-12-22(13-15-24)28(35)33(17-7-16-32-18-20-38-21-19-32)29-31-27-25(30)10-6-11-26(27)39-29;/h3-6,8-15H,2,7,16-21H2,1H3;1H.

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

N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 635.64 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44934761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).