(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C15H17F3N2O3S — CID 133125422

IUPAC(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C15H17F3N2O3S/c1-19-12-5-2-10(14(19)21)8-20(9-12)24(22,23)13-6-3-11(4-7-13)15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3/t10-,12+/m1/s1
InChIKeyDHCCGQTUONKVNI-PWSUYJOCSA-N
MW362.37 g/mol
LogP1.95
Rot. Bonds2

About (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133125422) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133125422
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C15H17F3N2O3S/c1-19-12-5-2-10(14(19)21)8-20(9-12)24(22,23)13-6-3-11(4-7-13)15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3/t10-,12+/m1/s1
InChIKeyDHCCGQTUONKVNI-PWSUYJOCSA-N
XLogP1.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133931
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154179
(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70724335
(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
CID 46880554
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505893
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818297
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133125422) is (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is DHCCGQTUONKVNI-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-19-12-5-2-10(14(19)21)8-20(9-12)24(22,23)13-6-3-11(4-7-13)15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 362.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133125422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).