4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C22H27N3O5S3 — CID 43985079

About 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43985079) has the molecular formula C22H27N3O5S3 and a molecular weight of 509.68 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43985079
• Molecular Formula: C22H27N3O5S3
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.11
• IUPAC Name: 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C22H27N3O5S3/c1-5-14-25-19-13-12-18(32(4,27)28)15-20(19)31-22(25)23-21(26)16-8-10-17(11-9-16)33(29,30)24(6-2)7-3/h8-13,15H,5-7,14H2,1-4H3/b23-22-
• InChIKey: ZEPBQBWFIQHAEG-FCQUAONHSA-N
• XLogP: 3.29
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43985079) is 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is ZEPBQBWFIQHAEG-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3O5S3/c1-5-14-25-19-13-12-18(32(4,27)28)15-20(19)31-22(25)23-21(26)16-8-10-17(11-9-16)33(29,30)24(6-2)7-3/h8-13,15H,5-7,14H2,1-4H3/b23-22-.

What are the key properties of 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 509.68 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43985079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).