3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline

C15H14FN5O2S — CID 47068668

IUPAC3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CNc2cccc(F)c2)cc1
InChIInChI=1S/C15H14FN5O2S/c1-24(22,23)14-7-5-13(6-8-14)21-15(18-19-20-21)10-17-12-4-2-3-11(16)9-12/h2-9,17H,10H2,1H3
InChIKeyWDMSTNJDECNPST-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.82
Rot. Bonds5

About 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline

3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline (PubChem CID 47068668) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
PubChem CID47068668
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC Name3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CNc2cccc(F)c2)cc1
InChIInChI=1S/C15H14FN5O2S/c1-24(22,23)14-7-5-13(6-8-14)21-15(18-19-20-21)10-17-12-4-2-3-11(16)9-12/h2-9,17H,10H2,1H3
InChIKeyWDMSTNJDECNPST-UHFFFAOYSA-N
XLogP1.82
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline (CID 47068668) is 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline is CS(=O)(=O)c1ccc(-n2nnnc2CNc2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The InChIKey is WDMSTNJDECNPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2S/c1-24(22,23)14-7-5-13(6-8-14)21-15(18-19-20-21)10-17-12-4-2-3-11(16)9-12/h2-9,17H,10H2,1H3.
What are the key properties of 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline has a molecular weight of 347.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline is sourced from PubChem (CID 47068668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).