3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one

C20H19Cl3FNO3S — CID 158695680

IUPAC3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H19Cl3FNO3S/c21-15-9-16(22)11-18(10-15)29(27,28)25-7-5-14(6-8-25)20(26)4-2-13-1-3-17(24)12-19(13)23/h1,3,9-12,14H,2,4-8H2
InChIKeyIGXJTAXKSNHHNH-UHFFFAOYSA-N
MW478.80 g/mol
LogP5.39
Rot. Bonds6

About 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one

3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one (PubChem CID 158695680) has the molecular formula C20H19Cl3FNO3S and a molecular weight of 478.80 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one
PubChem CID158695680
Molecular FormulaC20H19Cl3FNO3S
Molecular Weight478.80 g/mol
Exact Mass477.01
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H19Cl3FNO3S/c21-15-9-16(22)11-18(10-15)29(27,28)25-7-5-14(6-8-25)20(26)4-2-13-1-3-17(24)12-19(13)23/h1,3,9-12,14H,2,4-8H2
InChIKeyIGXJTAXKSNHHNH-UHFFFAOYSA-N
XLogP5.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
1-cyclopropyl-3-(2,5-difluorophenyl)propan-1-one
CID 63351882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 19336122
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 26544769
1-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 18170489
1-(3,5-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)piperazine
CID 3816055
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 33005231
2-(2,6-dichlorophenyl)-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24944563
1-cyclopropyl-4-(2,5-difluorophenyl)butan-1-one
CID 64502889
[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372743
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one (CID 158695680) is 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one is O=C(CCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one?
The InChIKey is IGXJTAXKSNHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3FNO3S/c21-15-9-16(22)11-18(10-15)29(27,28)25-7-5-14(6-8-25)20(26)4-2-13-1-3-17(24)12-19(13)23/h1,3,9-12,14H,2,4-8H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one?
3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one has a molecular weight of 478.80 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]propan-1-one is sourced from PubChem (CID 158695680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).