4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C24H27N3O5S3 — CID 4215198

About 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4215198) has the molecular formula C24H27N3O5S3 and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4215198
• Molecular Formula: C24H27N3O5S3
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.11
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CCCC)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C24H27N3O5S3/c1-5-8-16-26(7-3)35(31,32)19-11-9-18(10-12-19)23(28)25-24-27(15-6-2)21-14-13-20(34(4,29)30)17-22(21)33-24/h2,9-14,17H,5,7-8,15-16H2,1,3-4H3/b25-24-
• InChIKey: FSDXVZXRLDZLET-IZHYLOQSSA-N
• XLogP: 3.29
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4215198) is 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CCCC)cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is FSDXVZXRLDZLET-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O5S3/c1-5-8-16-26(7-3)35(31,32)19-11-9-18(10-12-19)23(28)25-24-27(15-6-2)21-14-13-20(34(4,29)30)17-22(21)33-24/h2,9-14,17H,5,7-8,15-16H2,1,3-4H3/b25-24-.

What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 533.70 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4215198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).