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

C13H16FN3O3S — CID 115421282

IUPAC3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(CN(C)S(=O)(=O)c2cc(C)c(F)c(N)c2)no1
InChIInChI=1S/C13H16FN3O3S/c1-8-4-11(6-12(15)13(8)14)21(18,19)17(3)7-10-5-9(2)20-16-10/h4-6H,7,15H2,1-3H3
InChIKeyZHFJAESGDKUKKQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.83
Rot. Bonds4

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

3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide (PubChem CID 115421282) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
PubChem CID115421282
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(CN(C)S(=O)(=O)c2cc(C)c(F)c(N)c2)no1
InChIInChI=1S/C13H16FN3O3S/c1-8-4-11(6-12(15)13(8)14)21(18,19)17(3)7-10-5-9(2)20-16-10/h4-6H,7,15H2,1-3H3
InChIKeyZHFJAESGDKUKKQ-UHFFFAOYSA-N
XLogP1.83
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 115421252
3-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 43587615
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
5-amino-4-bromo-N,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 114625195
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 115421383
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115421234
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanesulfonamide
CID 61356856
1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 43588143
4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 61073778
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 103295980

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide (CID 115421282) is 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide is Cc1cc(CN(C)S(=O)(=O)c2cc(C)c(F)c(N)c2)no1.
What is the InChIKey of 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is ZHFJAESGDKUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-8-4-11(6-12(15)13(8)14)21(18,19)17(3)7-10-5-9(2)20-16-10/h4-6H,7,15H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 115421282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).