4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C24H22N4O6S3 — CID 121045447

About 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121045447) has the molecular formula C24H22N4O6S3 and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121045447
• Molecular Formula: C24H22N4O6S3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.07
• IUPAC Name: 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C24H22N4O6S3/c1-3-14-28-21-13-12-20(36(25,30)31)15-22(21)35-24(28)26-23(29)16-4-6-17(7-5-16)27-37(32,33)19-10-8-18(34-2)9-11-19/h3-13,15,27H,1,14H2,2H3,(H2,25,30,31)/b26-24-
• InChIKey: HOYYSPVXCPHAIV-LCUIJRPUSA-N
• XLogP: 3.09
• TPSA: 149.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121045447) is 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is HOYYSPVXCPHAIV-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H22N4O6S3/c1-3-14-28-21-13-12-20(36(25,30)31)15-22(21)35-24(28)26-23(29)16-4-6-17(7-5-16)27-37(32,33)19-10-8-18(34-2)9-11-19/h3-13,15,27H,1,14H2,2H3,(H2,25,30,31)/b26-24-.

What are the key properties of 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 558.66 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121045447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).