4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C28H34N6O4S2 — CID 43960291

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43960291) has the molecular formula C28H34N6O4S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43960291
• Molecular Formula: C28H34N6O4S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.21
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2c(OC)ccc(C)c2s1
• InChI: InChI=1S/C28H34N6O4S2/c1-5-32(6-2)19-20-34(28-31-25-24(38-4)14-9-21(3)26(25)39-28)27(35)22-10-12-23(13-11-22)40(36,37)33(17-7-15-29)18-8-16-30/h9-14H,5-8,17-20H2,1-4H3
• InChIKey: JWVRDBVVPXUHLV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.42
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-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43960291) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2c(OC)ccc(C)c2s1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is JWVRDBVVPXUHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S2/c1-5-32(6-2)19-20-34(28-31-25-24(38-4)14-9-21(3)26(25)39-28)27(35)22-10-12-23(13-11-22)40(36,37)33(17-7-15-29)18-8-16-30/h9-14H,5-8,17-20H2,1-4H3.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 582.75 g/mol, XLogP of 4.42, 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-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43960291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).