4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

C15H12N4O4S2 — CID 2281094

IUPAC4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C15H12N4O4S2/c16-25(22,23)13-6-4-11(5-7-13)17-15-18-14(9-24-15)10-2-1-3-12(8-10)19(20)21/h1-9H,(H,17,18)(H2,16,22,23)
InChIKeyZLHKIDPSDUZIKD-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.11
Rot. Bonds5

About 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 2281094) has the molecular formula C15H12N4O4S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID2281094
Molecular FormulaC15H12N4O4S2
Molecular Weight376.42 g/mol
Exact Mass376.03
IUPAC Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C15H12N4O4S2/c16-25(22,23)13-6-4-11(5-7-13)17-15-18-14(9-24-15)10-2-1-3-12(8-10)19(20)21/h1-9H,(H,17,18)(H2,16,22,23)
InChIKeyZLHKIDPSDUZIKD-UHFFFAOYSA-N
XLogP3.11
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 2281094) is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is ZLHKIDPSDUZIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S2/c16-25(22,23)13-6-4-11(5-7-13)17-15-18-14(9-24-15)10-2-1-3-12(8-10)19(20)21/h1-9H,(H,17,18)(H2,16,22,23).
What are the key properties of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 376.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 2281094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).