(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one

C20H24F2N2O4S — CID 98398756

IUPAC(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@@H]1CC(C(=O)N1CCN(S(=O)(=O)c3c(F)cccc3F)CC1)C2
InChIInChI=1S/C20H24F2N2O4S/c21-16-5-2-6-17(22)19(16)29(27,28)24-9-7-23(8-10-24)20(26)15-11-13-3-1-4-14(12-15)18(13)25/h2,5-6,13-15H,1,3-4,7-12H2/t13-,14-/m1/s1
InChIKeyWVTKIOXIUYJAFE-ZIAGYGMSSA-N
MW426.49 g/mol
LogP2.19
Rot. Bonds3

About (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one

(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one (PubChem CID 98398756) has the molecular formula C20H24F2N2O4S and a molecular weight of 426.49 g/mol. Its IUPAC name is (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
PubChem CID98398756
Molecular FormulaC20H24F2N2O4S
Molecular Weight426.49 g/mol
Exact Mass426.14
IUPAC Name(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@@H]1CC(C(=O)N1CCN(S(=O)(=O)c3c(F)cccc3F)CC1)C2
InChIInChI=1S/C20H24F2N2O4S/c21-16-5-2-6-17(22)19(16)29(27,28)24-9-7-23(8-10-24)20(26)15-11-13-3-1-4-14(12-15)18(13)25/h2,5-6,13-15H,1,3-4,7-12H2/t13-,14-/m1/s1
InChIKeyWVTKIOXIUYJAFE-ZIAGYGMSSA-N
XLogP2.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9370296
(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 98399944
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 4786854
(1R,5R)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 50985760
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one
CID 154704989
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 55647596
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55974120
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 136515729
1-(2,6-difluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 33039644
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one (CID 98398756) is (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one is O=C1[C@@H]2CCC[C@@H]1CC(C(=O)N1CCN(S(=O)(=O)c3c(F)cccc3F)CC1)C2.
What is the InChIKey of (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
The InChIKey is WVTKIOXIUYJAFE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24F2N2O4S/c21-16-5-2-6-17(22)19(16)29(27,28)24-9-7-23(8-10-24)20(26)15-11-13-3-1-4-14(12-15)18(13)25/h2,5-6,13-15H,1,3-4,7-12H2/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one has a molecular weight of 426.49 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 98398756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).