3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide

C13H16FN3O3S — CID 106378240

IUPAC3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(F)c(CN)c2)oc1C
InChIInChI=1S/C13H16FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)11-3-4-12(14)10(5-11)6-15/h3-5,16H,6-7,15H2,1-2H3
InChIKeyABWCEYWZTSYBDT-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.37
Rot. Bonds5

About 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide

3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 106378240) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID106378240
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(F)c(CN)c2)oc1C
InChIInChI=1S/C13H16FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)11-3-4-12(14)10(5-11)6-15/h3-5,16H,6-7,15H2,1-2H3
InChIKeyABWCEYWZTSYBDT-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 106378240) is 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc(F)c(CN)c2)oc1C.
What is the InChIKey of 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is ABWCEYWZTSYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)11-3-4-12(14)10(5-11)6-15/h3-5,16H,6-7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).