1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone

C19H20FNO5S2 — CID 99903358

IUPAC1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO5S2/c1-14(22)15-4-8-18(9-5-15)28(25,26)21-12-2-3-19(13-21)27(23,24)17-10-6-16(20)7-11-17/h4-11,19H,2-3,12-13H2,1H3/t19-/m0/s1
InChIKeyHCEDUKYXKHKBPE-IBGZPJMESA-N
MW425.50 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 99903358) has the molecular formula C19H20FNO5S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID99903358
Molecular FormulaC19H20FNO5S2
Molecular Weight425.50 g/mol
Exact Mass425.08
IUPAC Name1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO5S2/c1-14(22)15-4-8-18(9-5-15)28(25,26)21-12-2-3-19(13-21)27(23,24)17-10-6-16(20)7-11-17/h4-11,19H,2-3,12-13H2,1H3/t19-/m0/s1
InChIKeyHCEDUKYXKHKBPE-IBGZPJMESA-N
XLogP2.66
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl)sulfonyl)benzamide
CID 9953268
1-(4-Fluorophenyl)-2-[4-(phenylsulfonyl)-1-piperidinyl]-ethanone
CID 9885279
2-(4-Benzenesulfonyl-piperidin-1-yl)-1-(2,4-difluoro-phenyl)-ethanone
CID 44387740
2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfonyl-phenyl)-ethanone
CID 9976497
8a-benzyl-2-(4-(methylsulfonyl)phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442935
1-(4-(Methylsulfonyl)phenyl)-3-(piperidin-1-yl)propan-1-one
CID 214232
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
Propiophenone, 4'-methylsulfonyl-3-piperidino-, hydrochloride
CID 214231
1-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 4797884
1-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone
CID 4798382
3-(Dimethylamino)-1-(4-(hexylsulfonyl)phenyl)propan-1-one
CID 44186303
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone (CID 99903358) is 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is HCEDUKYXKHKBPE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20FNO5S2/c1-14(22)15-4-8-18(9-5-15)28(25,26)21-12-2-3-19(13-21)27(23,24)17-10-6-16(20)7-11-17/h4-11,19H,2-3,12-13H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 425.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 99903358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).