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

C15H11N3O4S2 — CID 10393215

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C15H11N3O4S2/c19-18(20)12-6-4-5-11(9-12)14-10-23-15(16-14)17-24(21,22)13-7-2-1-3-8-13/h1-10H,(H,16,17)
InChIKeyBCSTXMINPUJFLR-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.52
Rot. Bonds5

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

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10393215) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10393215
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C15H11N3O4S2/c19-18(20)12-6-4-5-11(9-12)14-10-23-15(16-14)17-24(21,22)13-7-2-1-3-8-13/h1-10H,(H,16,17)
InChIKeyBCSTXMINPUJFLR-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 N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 10393215) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is BCSTXMINPUJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c19-18(20)12-6-4-5-11(9-12)14-10-23-15(16-14)17-24(21,22)13-7-2-1-3-8-13/h1-10H,(H,16,17).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
N-[4-(3-nitrophenyl)-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 N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10393215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).