N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide

C11H11N3O5S — CID 10709109

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C11H11N3O5S/c1-7-8(2)12-19-11(7)13-20(17,18)10-6-4-3-5-9(10)14(15)16/h3-6,13H,1-2H3
InChIKeyHMZBPKJDXIHPEG-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.00
Rot. Bonds4

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide (PubChem CID 10709109) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
PubChem CID10709109
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C11H11N3O5S/c1-7-8(2)12-19-11(7)13-20(17,18)10-6-4-3-5-9(10)14(15)16/h3-6,13H,1-2H3
InChIKeyHMZBPKJDXIHPEG-UHFFFAOYSA-N
XLogP2.00
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide (CID 10709109) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The InChIKey is HMZBPKJDXIHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-7-8(2)12-19-11(7)13-20(17,18)10-6-4-3-5-9(10)14(15)16/h3-6,13H,1-2H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide has a molecular weight of 297.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 10709109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).