3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide

C12H12FN3O5S — CID 75510143

IUPAC3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1cnc(CNS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H12FN3O5S/c1-7-5-14-12(21-7)6-15-22(19,20)9-3-10(13)8(2)11(4-9)16(17)18/h3-5,15H,6H2,1-2H3
InChIKeyMWONQVDEWIWXFE-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.82
Rot. Bonds5

About 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide

3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 75510143) 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-2-yl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide
PubChem CID75510143
Molecular FormulaC12H12FN3O5S
Molecular Weight329.31 g/mol
Exact Mass329.05
IUPAC Name3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1cnc(CNS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H12FN3O5S/c1-7-5-14-12(21-7)6-15-22(19,20)9-3-10(13)8(2)11(4-9)16(17)18/h3-5,15H,6H2,1-2H3
InChIKeyMWONQVDEWIWXFE-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-2-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-2-yl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide (CID 75510143) is 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide is Cc1cnc(CNS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is MWONQVDEWIWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5S/c1-7-5-14-12(21-7)6-15-22(19,20)9-3-10(13)8(2)11(4-9)16(17)18/h3-5,15H,6H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzenesulfonamide?
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-2-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-2-yl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 75510143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).