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

C13H16FN3O3S — CID 106369286

IUPAC3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)oc1C
InChIInChI=1S/C13H16FN3O3S/c1-7-11(14)4-10(5-12(7)15)21(18,19)16-6-13-17-8(2)9(3)20-13/h4-5,16H,6,15H2,1-3H3
InChIKeyFCZGVRFLVFGIFJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.80
Rot. Bonds4

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

3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 106369286) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide
PubChem CID106369286
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)oc1C
InChIInChI=1S/C13H16FN3O3S/c1-7-11(14)4-10(5-12(7)15)21(18,19)16-6-13-17-8(2)9(3)20-13/h4-5,16H,6,15H2,1-3H3
InChIKeyFCZGVRFLVFGIFJ-UHFFFAOYSA-N
XLogP1.80
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-2,3-dihydroindole-6-sulfonamide
CID 71986853
N-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-2-ethylbenzenesulfonamide
CID 126821570
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide
CID 47359076
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-4-methylbenzenesulfonamide
CID 53597960
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 53608768
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-2-methylaniline
CID 54882156
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylaniline
CID 54882180
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-2-methylaniline
CID 61636319
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
CID 75426350
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
CID 86797955
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
CID 86798180
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106150611

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide (CID 106369286) is 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)oc1C.
What is the InChIKey of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is FCZGVRFLVFGIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-7-11(14)4-10(5-12(7)15)21(18,19)16-6-13-17-8(2)9(3)20-13/h4-5,16H,6,15H2,1-3H3.
What are the key properties of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 106369286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).