4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H31ClN6O4S2 — CID 44930863

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44930863) has the molecular formula C26H31ClN6O4S2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44930863
• Molecular Formula: C26H31ClN6O4S2
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.15
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc2c1.Cl
• InChI: InChI=1S/C26H30N6O4S2.ClH/c1-30(2)15-6-18-32(26-29-23-19-21(36-3)9-12-24(23)37-26)25(33)20-7-10-22(11-8-20)38(34,35)31(16-4-13-27)17-5-14-28;/h7-12,19H,4-6,15-18H2,1-3H3;1H
• InChIKey: LQXMCZDDPYKEMJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44930863) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc2c1.Cl.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is LQXMCZDDPYKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S2.ClH/c1-30(2)15-6-18-32(26-29-23-19-21(36-3)9-12-24(23)37-26)25(33)20-7-10-22(11-8-20)38(34,35)31(16-4-13-27)17-5-14-28;/h7-12,19H,4-6,15-18H2,1-3H3;1H.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 591.16 g/mol, XLogP of 4.14, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44930863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).