3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C14H10N4O5S — CID 162666980

IUPAC3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C14H10N4O5S/c15-24(21,22)12-6-2-4-10(8-12)14-17-16-13(23-14)9-3-1-5-11(7-9)18(19)20/h1-8H,(H2,15,21,22)
InChIKeyFQQAMDWTHCXCRZ-UHFFFAOYSA-N
MW346.32 g/mol
LogP1.96
Rot. Bonds4

About 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide

3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 162666980) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID162666980
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C14H10N4O5S/c15-24(21,22)12-6-2-4-10(8-12)14-17-16-13(23-14)9-3-1-5-11(7-9)18(19)20/h1-8H,(H2,15,21,22)
InChIKeyFQQAMDWTHCXCRZ-UHFFFAOYSA-N
XLogP1.96
TPSA142.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 162666980) is 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is FQQAMDWTHCXCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c15-24(21,22)12-6-2-4-10(8-12)14-17-16-13(23-14)9-3-1-5-11(7-9)18(19)20/h1-8H,(H2,15,21,22).
What are the key properties of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 346.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162666980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).