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

C13H16FN3O3S — CID 106369303

IUPAC5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NCc1nc(C)c(C)o1
InChIInChI=1S/C13H16FN3O3S/c1-7-4-10(14)11(15)5-12(7)21(18,19)16-6-13-17-8(2)9(3)20-13/h4-5,16H,6,15H2,1-3H3
InChIKeyAYQBMPOCPUHTKY-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.80
Rot. Bonds4

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

5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 106369303) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID106369303
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NCc1nc(C)c(C)o1
InChIInChI=1S/C13H16FN3O3S/c1-7-4-10(14)11(15)5-12(7)21(18,19)16-6-13-17-8(2)9(3)20-13/h4-5,16H,6,15H2,1-3H3
InChIKeyAYQBMPOCPUHTKY-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide (CID 106369303) is 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)c(N)cc1S(=O)(=O)NCc1nc(C)c(C)o1.
What is the InChIKey of 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is AYQBMPOCPUHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-7-4-10(14)11(15)5-12(7)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 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-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 5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106369303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).