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

C13H16FN3O3S — CID 106378276

IUPAC4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(CN)cc2F)oc1C
InChIInChI=1S/C13H16FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)12-4-3-10(6-15)5-11(12)14/h3-5,16H,6-7,15H2,1-2H3
InChIKeyVFIVIGXAMPZSES-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.37
Rot. Bonds5

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

4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 106378276) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID106378276
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(CN)cc2F)oc1C
InChIInChI=1S/C13H16FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)12-4-3-10(6-15)5-11(12)14/h3-5,16H,6-7,15H2,1-2H3
InChIKeyVFIVIGXAMPZSES-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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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-2,3-dihydroindole-6-sulfonamide
CID 71986853
N-{[5-Methyl-4-(4-methylpiperidine-1-carbonyl)-1,3-oxazol-2-YL]methyl}-4-(trifluoromethyl)benzene-1-sulfonamide
CID 53195564
N-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-2-ethylbenzenesulfonamide
CID 126821570
N-hydroxy-4-methyl-2-[(1R)-1-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-oxazole-5-carboxamide
CID 89821395
N-hydroxy-4-methyl-2-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-oxazole-5-carboxamide
CID 123959836
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]-2,5-difluorobenzenesulfonamide
CID 47359109
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 47359116
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide
CID 47359127
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 47359132
4-fluoro-3-methyl-N~1~-({5-methyl-4-[(4-methylpiperidino)carbonyl]-1,3-oxazol-2-yl}methyl)-1-benzenesulfonamide
CID 53195560
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-4-methylbenzenesulfonamide
CID 53597960

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide (CID 106378276) is 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc(CN)cc2F)oc1C.
What is the InChIKey of 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is VFIVIGXAMPZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)12-4-3-10(6-15)5-11(12)14/h3-5,16H,6-7,15H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide?
4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-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 4-(aminomethyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106378276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).