N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

C28H38Cl2N4O4S2 — CID 44932364

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 44932364) has the molecular formula C28H38Cl2N4O4S2 and a molecular weight of 629.68 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• PubChem CID: 44932364
• Molecular Formula: C28H38Cl2N4O4S2
• Molecular Weight: 629.68 g/mol
• Exact Mass: 628.17
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• SMILES: CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
• InChI: InChI=1S/C28H37ClN4O4S2.ClH/c1-5-33(21-10-7-6-8-11-21)39(35,36)22-14-12-20(13-15-22)27(34)32(19-9-18-31(2)3)28-30-25-24(37-4)17-16-23(29)26(25)38-28;/h12-17,21H,5-11,18-19H2,1-4H3;1H
• InChIKey: WLMQYBNRMYHGDU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 44932364) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The InChIKey is WLMQYBNRMYHGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O4S2.ClH/c1-5-33(21-10-7-6-8-11-21)39(35,36)22-14-12-20(13-15-22)27(34)32(19-9-18-31(2)3)28-30-25-24(37-4)17-16-23(29)26(25)38-28;/h12-17,21H,5-11,18-19H2,1-4H3;1H.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 629.68 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 44932364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).