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

C25H29ClN6O4S2 — CID 44924300

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44924300) has the molecular formula C25H29ClN6O4S2 and a molecular weight of 577.13 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44924300
• Molecular Formula: C25H29ClN6O4S2
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.14
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc2c1.Cl
• InChI: InChI=1S/C25H28N6O4S2.ClH/c1-29(2)16-17-31(25-28-22-18-20(35-3)8-11-23(22)36-25)24(32)19-6-9-21(10-7-19)37(33,34)30(14-4-12-26)15-5-13-27;/h6-11,18H,4-5,14-17H2,1-3H3;1H
• InChIKey: IHCMBIIQJRKIGQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	3.75
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-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44924300) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2sc(N(CCN(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-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is IHCMBIIQJRKIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2.ClH/c1-29(2)16-17-31(25-28-22-18-20(35-3)8-11-23(22)36-25)24(32)19-6-9-21(10-7-19)37(33,34)30(14-4-12-26)15-5-13-27;/h6-11,18H,4-5,14-17H2,1-3H3;1H.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 577.13 g/mol, XLogP of 3.75, 12 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-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44924300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).