[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone

C21H22F3NO6S2 — CID 59447212

IUPAC[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(OC(F)F)ccc1C(=O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F3NO6S2/c1-32(27,28)19-12-16(31-21(23)24)4-7-18(19)20(26)25-10-8-14(9-11-25)13-33(29,30)17-5-2-15(22)3-6-17/h2-7,12,14,21H,8-11,13H2,1H3
InChIKeyPZSVZGUWWGZPQN-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.16
Rot. Bonds7

About [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone

[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone (PubChem CID 59447212) has the molecular formula C21H22F3NO6S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone
PubChem CID59447212
Molecular FormulaC21H22F3NO6S2
Molecular Weight505.54 g/mol
Exact Mass505.08
IUPAC Name[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(OC(F)F)ccc1C(=O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F3NO6S2/c1-32(27,28)19-12-16(31-21(23)24)4-7-18(19)20(26)25-10-8-14(9-11-25)13-33(29,30)17-5-2-15(22)3-6-17/h2-7,12,14,21H,8-11,13H2,1H3
InChIKeyPZSVZGUWWGZPQN-UHFFFAOYSA-N
XLogP3.16
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
CID 59447357
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]piperidin-1-yl]methanone
CID 87501794
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110661954
[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone
CID 25255985
(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785683
(4-aminopiperidin-1-yl)-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119373762
3-(4-ethylpiperidine-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 65370983
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone (CID 59447212) is [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone is CS(=O)(=O)c1cc(OC(F)F)ccc1C(=O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone?
The InChIKey is PZSVZGUWWGZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO6S2/c1-32(27,28)19-12-16(31-21(23)24)4-7-18(19)20(26)25-10-8-14(9-11-25)13-33(29,30)17-5-2-15(22)3-6-17/h2-7,12,14,21H,8-11,13H2,1H3.
What are the key properties of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone?
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone has a molecular weight of 505.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).