(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

C16H19FN4O2S — CID 163337135

IUPAC(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2Cc2nnc(C)n2C3)ccc1F
InChIInChI=1S/C16H19FN4O2S/c1-10-7-14(5-6-15(10)17)24(22,23)21-12-3-4-13(21)9-20-11(2)18-19-16(20)8-12/h5-7,12-13H,3-4,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRENALFVBLLBMIK-QWHCGFSZSA-N
MW350.42 g/mol
LogP1.81
Rot. Bonds2

About (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 163337135) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID163337135
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2Cc2nnc(C)n2C3)ccc1F
InChIInChI=1S/C16H19FN4O2S/c1-10-7-14(5-6-15(10)17)24(22,23)21-12-3-4-13(21)9-20-11(2)18-19-16(20)8-12/h5-7,12-13H,3-4,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRENALFVBLLBMIK-QWHCGFSZSA-N
XLogP1.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336127
(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336143
8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178380
(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337174
(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337030
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61236109
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
1-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dimethylpyrazole
CID 39730131
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
1-(4-fluoro-3-methylphenyl)sulfonyl-2-methylimidazole
CID 16805051
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
2-[1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-1H-pyrrole
CID 110873150

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of (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) is (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.
What is the SMILES notation for (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is Cc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2Cc2nnc(C)n2C3)ccc1F.
What is the InChIKey of (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is RENALFVBLLBMIK-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-10-7-14(5-6-15(10)17)24(22,23)21-12-3-4-13(21)9-20-11(2)18-19-16(20)8-12/h5-7,12-13H,3-4,8-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 350.42 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 163337135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).