4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide

C15H11N3O4S2 — CID 1104657

IUPAC4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C15H11N3O4S2/c19-18(20)12-6-8-13(9-7-12)24(21,22)17-15-16-14(10-23-15)11-4-2-1-3-5-11/h1-10H,(H,16,17)
InChIKeyZVIWSYSPOBDBSP-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.52
Rot. Bonds5

About 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide

4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 1104657) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID1104657
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC Name4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C15H11N3O4S2/c19-18(20)12-6-8-13(9-7-12)24(21,22)17-15-16-14(10-23-15)11-4-2-1-3-5-11/h1-10H,(H,16,17)
InChIKeyZVIWSYSPOBDBSP-UHFFFAOYSA-N
XLogP3.52
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'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-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 1104657) is 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZVIWSYSPOBDBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c19-18(20)12-6-8-13(9-7-12)24(21,22)17-15-16-14(10-23-15)11-4-2-1-3-5-11/h1-10H,(H,16,17).
What are the key properties of 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 361.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 1104657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).