(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane

C15H21FN2O2S — CID 72903992

IUPAC(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cc(F)ccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C)C2
InChIInChI=1S/C15H21FN2O2S/c1-11-7-13(16)4-6-15(11)21(19,20)18-9-12-3-5-14(18)10-17(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyVICDVAKKXFMTFM-GXTWGEPZSA-N
MW312.41 g/mol
LogP1.85
Rot. Bonds2

About (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72903992) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72903992
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cc(F)ccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C)C2
InChIInChI=1S/C15H21FN2O2S/c1-11-7-13(16)4-6-15(11)21(19,20)18-9-12-3-5-14(18)10-17(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyVICDVAKKXFMTFM-GXTWGEPZSA-N
XLogP1.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 171912112
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66051820
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739875
1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132278
[2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-fluorophenyl]methanol
CID 102919788
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 72903992) is (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane is Cc1cc(F)ccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C)C2.
What is the InChIKey of (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is VICDVAKKXFMTFM-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-11-7-13(16)4-6-15(11)21(19,20)18-9-12-3-5-14(18)10-17(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 312.41 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72903992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).