5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide

C12H15FN4O3S — CID 106411399

IUPAC5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)NCCc1ncon1
InChIInChI=1S/C12H15FN4O3S/c1-8-10(13)4-9(6-14)5-11(8)21(18,19)16-3-2-12-15-7-20-17-12/h4-5,7,16H,2-3,6,14H2,1H3
InChIKeyXFRWYXLOQGAFPE-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.50
Rot. Bonds6

About 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide

5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 106411399) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
PubChem CID106411399
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)NCCc1ncon1
InChIInChI=1S/C12H15FN4O3S/c1-8-10(13)4-9(6-14)5-11(8)21(18,19)16-3-2-12-15-7-20-17-12/h4-5,7,16H,2-3,6,14H2,1H3
InChIKeyXFRWYXLOQGAFPE-UHFFFAOYSA-N
XLogP0.50
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-bromo-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392493
5-amino-2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392465
5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
CID 106066514
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049882
3-(aminomethyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106411260
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
3-(aminomethyl)-2,5-dichloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106411354
5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
2-ethyl-5-(hydroxymethyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106410619
5-(aminomethyl)-3-fluoro-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090613
2-(ethylamino)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408027

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide (CID 106411399) is 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide is Cc1c(F)cc(CN)cc1S(=O)(=O)NCCc1ncon1.
What is the InChIKey of 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is XFRWYXLOQGAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c1-8-10(13)4-9(6-14)5-11(8)21(18,19)16-3-2-12-15-7-20-17-12/h4-5,7,16H,2-3,6,14H2,1H3.
What are the key properties of 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106411399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).