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

C13H16FN3O3S — CID 106368971

IUPAC3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide
SMILESCCc1cnc(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)o1
InChIInChI=1S/C13H16FN3O3S/c1-3-9-6-16-13(20-9)7-17-21(18,19)10-4-11(14)8(2)12(15)5-10/h4-6,17H,3,7,15H2,1-2H3
InChIKeyPYQNJEOSRGODGG-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.75
Rot. Bonds5

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

3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 106368971) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide
PubChem CID106368971
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide
SMILESCCc1cnc(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)o1
InChIInChI=1S/C13H16FN3O3S/c1-3-9-6-16-13(20-9)7-17-21(18,19)10-4-11(14)8(2)12(15)5-10/h4-6,17H,3,7,15H2,1-2H3
InChIKeyPYQNJEOSRGODGG-UHFFFAOYSA-N
XLogP1.75
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.75
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

3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 106368937
3-amino-4-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methylbenzenesulfonamide
CID 106368919
4-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106368906
6-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyridine-3-sulfonamide
CID 106368950
2-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 106368938
4-(2-aminoethyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106373743
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106373721
5-amino-2-ethyl-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369002
4-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106543915
3-amino-5-fluoro-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 116791368
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369008

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide (CID 106368971) is 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide is CCc1cnc(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)o1.
What is the InChIKey of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is PYQNJEOSRGODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-3-9-6-16-13(20-9)7-17-21(18,19)10-4-11(14)8(2)12(15)5-10/h4-6,17H,3,7,15H2,1-2H3.
What are the key properties of 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 106368971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).