[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone

C21H22F2N2O3S — CID 55558546

IUPAC[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
SMILESO=C(C1CCCc2ccccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H22F2N2O3S/c22-16-8-9-19(23)20(14-16)29(27,28)25-12-10-24(11-13-25)21(26)18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,8-9,14,18H,3,5,7,10-13H2
InChIKeyRJSJAXCYMVFOMZ-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.92
Rot. Bonds3

About [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone (PubChem CID 55558546) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
PubChem CID55558546
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
SMILESO=C(C1CCCc2ccccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H22F2N2O3S/c22-16-8-9-19(23)20(14-16)29(27,28)25-12-10-24(11-13-25)21(26)18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,8-9,14,18H,3,5,7,10-13H2
InChIKeyRJSJAXCYMVFOMZ-UHFFFAOYSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
(4-ethylsulfonylpiperazin-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 94416624
(4R)-4-[4-(2,5-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 25469157
1-[4-[4-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 42946806
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 55790018
[(1R)-cyclohex-3-en-1-yl]-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 40818302
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 55619980
(4,4-difluoropiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 139029214
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
4-fluoro-3-piperidin-1-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450774
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
(1-oxo-1,4-thiazinan-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95593666

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
The IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone (CID 55558546) is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone.
What is the SMILES notation for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
The canonical SMILES for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone is O=C(C1CCCc2ccccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
The InChIKey is RJSJAXCYMVFOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c22-16-8-9-19(23)20(14-16)29(27,28)25-12-10-24(11-13-25)21(26)18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,8-9,14,18H,3,5,7,10-13H2.
What are the key properties of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone has a molecular weight of 420.48 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone is sourced from PubChem (CID 55558546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).