2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride

C19H22ClF2NO3S — CID 141037088

IUPAC2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H21F2NO3S.ClH/c20-15-6-5-14(17(21)13-15)7-10-22-11-8-16(9-12-22)26(24,25)19-4-2-1-3-18(19)23;/h1-6,13,16,23H,7-12H2;1H
InChIKeyMKHBRKZCSSKSCR-UHFFFAOYSA-N
MW417.91 g/mol
LogP3.57
Rot. Bonds5

About 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride

2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride (PubChem CID 141037088) has the molecular formula C19H22ClF2NO3S and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride
PubChem CID141037088
Molecular FormulaC19H22ClF2NO3S
Molecular Weight417.91 g/mol
Exact Mass417.10
IUPAC Name2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H21F2NO3S.ClH/c20-15-6-5-14(17(21)13-15)7-10-22-11-8-16(9-12-22)26(24,25)19-4-2-1-3-18(19)23;/h1-6,13,16,23H,7-12H2;1H
InChIKeyMKHBRKZCSSKSCR-UHFFFAOYSA-N
XLogP3.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,4-difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperidine;hydrochloride
CID 141037006
4-(4-chlorophenyl)sulfonyl-1-[2-(2,4-difluorophenyl)ethyl]piperidine
CID 11825520
4-(2-chlorophenyl)sulfonyl-1-[2-(4-fluorophenyl)ethyl]piperidine;hydrochloride
CID 141037067
1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine
CID 23499475
1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 10160041
1-[2-(2-cyclopropylsulfonylphenyl)ethyl]piperazine
CID 117475097
N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 81241598
4-[2-[4-(2-methoxyphenyl)sulfonylpiperidin-1-yl]ethyl]pyridine;dihydrochloride
CID 141036953
1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride
CID 11654750
N-[1-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]acetamide
CID 22038010
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-imidazo[1,2-a]pyridin-2-ylmethanone
CID 57401862

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride?
The IUPAC name of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride (CID 141037088) is 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride.
What is the SMILES notation for 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride?
The canonical SMILES for 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride is Cl.O=S(=O)(c1ccccc1O)C1CCN(CCc2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride?
The InChIKey is MKHBRKZCSSKSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S.ClH/c20-15-6-5-14(17(21)13-15)7-10-22-11-8-16(9-12-22)26(24,25)19-4-2-1-3-18(19)23;/h1-6,13,16,23H,7-12H2;1H.
What are the key properties of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride?
2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride is sourced from PubChem (CID 141037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).