4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C27H32N6O4S2 — CID 43959690

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959690) has the molecular formula C27H32N6O4S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959690
• Molecular Formula: C27H32N6O4S2
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.19
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2c(OC)cccc2s1
• InChI: InChI=1S/C27H32N6O4S2/c1-4-31(5-2)19-20-33(27-30-25-23(37-3)9-6-10-24(25)38-27)26(34)21-11-13-22(14-12-21)39(35,36)32(17-7-15-28)18-8-16-29/h6,9-14H,4-5,7-8,17-20H2,1-3H3
• InChIKey: PPDKXZLRCUZNGS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	4.11
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-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959690) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2c(OC)cccc2s1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is PPDKXZLRCUZNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S2/c1-4-31(5-2)19-20-33(27-30-25-23(37-3)9-6-10-24(25)38-27)26(34)21-11-13-22(14-12-21)39(35,36)32(17-7-15-28)18-8-16-29/h6,9-14H,4-5,7-8,17-20H2,1-3H3.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 568.73 g/mol, XLogP of 4.11, 14 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-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).