4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide

C20H13FN4O5S3 — CID 121044362

About 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide

4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 121044362) has the molecular formula C20H13FN4O5S3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 121044362
• Molecular Formula: C20H13FN4O5S3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.00
• IUPAC Name: 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C20H13FN4O5S3/c21-13-3-7-16(8-4-13)33(29,30)24-14-5-1-12(2-6-14)19(26)23-20-22-17(11-32-20)18-9-15(10-31-18)25(27)28/h1-11,24H,(H,22,23,26)
• InChIKey: DTRUPRSVVIKCGZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide (CID 121044362) is 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is DTRUPRSVVIKCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O5S3/c21-13-3-7-16(8-4-13)33(29,30)24-14-5-1-12(2-6-14)19(26)23-20-22-17(11-32-20)18-9-15(10-31-18)25(27)28/h1-11,24H,(H,22,23,26).

What are the key properties of 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 504.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 121044362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).