8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane

C16H19FN4O2S — CID 121178380

IUPAC8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cc(S(=O)(=O)N2C3CCC2CC(n2nccn2)C3)ccc1F
InChIInChI=1S/C16H19FN4O2S/c1-11-8-15(4-5-16(11)17)24(22,23)20-12-2-3-13(20)10-14(9-12)21-18-6-7-19-21/h4-8,12-14H,2-3,9-10H2,1H3
InChIKeySOIGINPHPRRSHR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.28
Rot. Bonds3

About 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane

8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 121178380) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
PubChem CID121178380
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cc(S(=O)(=O)N2C3CCC2CC(n2nccn2)C3)ccc1F
InChIInChI=1S/C16H19FN4O2S/c1-11-8-15(4-5-16(11)17)24(22,23)20-12-2-3-13(20)10-14(9-12)21-18-6-7-19-21/h4-8,12-14H,2-3,9-10H2,1H3
InChIKeySOIGINPHPRRSHR-UHFFFAOYSA-N
XLogP2.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178396
8-(2,5-difluorophenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178385
(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337135
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61236109
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
8-naphthalen-1-ylsulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 119101733
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235169
2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178856
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925943
1-(4-fluoro-3-methylphenyl)sulfonyl-2-methylimidazole
CID 16805051
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane (CID 121178380) is 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane is Cc1cc(S(=O)(=O)N2C3CCC2CC(n2nccn2)C3)ccc1F.
What is the InChIKey of 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is SOIGINPHPRRSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-11-8-15(4-5-16(11)17)24(22,23)20-12-2-3-13(20)10-14(9-12)21-18-6-7-19-21/h4-8,12-14H,2-3,9-10H2,1H3.
What are the key properties of 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 350.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121178380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).