3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide

C12H12FN3O5S — CID 86798180

IUPAC3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ocnc1CNS(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O5S/c1-7-10(13)3-9(4-12(7)16(17)18)22(19,20)15-5-11-8(2)21-6-14-11/h3-4,6,15H,5H2,1-2H3
InChIKeyHXWGTOPMGYBRJD-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.82
Rot. Bonds5

About 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide

3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 86798180) has the molecular formula C12H12FN3O5S and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
PubChem CID86798180
Molecular FormulaC12H12FN3O5S
Molecular Weight329.31 g/mol
Exact Mass329.05
IUPAC Name3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ocnc1CNS(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O5S/c1-7-10(13)3-9(4-12(7)16(17)18)22(19,20)15-5-11-8(2)21-6-14-11/h3-4,6,15H,5H2,1-2H3
InChIKeyHXWGTOPMGYBRJD-UHFFFAOYSA-N
XLogP1.82
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.82
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'}

Analyze 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide (CID 86798180) is 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide is Cc1ocnc1CNS(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is HXWGTOPMGYBRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5S/c1-7-10(13)3-9(4-12(7)16(17)18)22(19,20)15-5-11-8(2)21-6-14-11/h3-4,6,15H,5H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide?
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 329.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 86798180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).