3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

C20H20ClF2NO3S — CID 90589669

IUPAC3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClF2NO3S/c21-18-7-1-14(13-19(18)23)2-8-20(25)24-11-9-17(10-12-24)28(26,27)16-5-3-15(22)4-6-16/h1,3-7,13,17H,2,8-12H2
InChIKeyIENKYTJWZLGEGM-UHFFFAOYSA-N
MW427.90 g/mol
LogP4.02
Rot. Bonds5

About 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 90589669) has the molecular formula C20H20ClF2NO3S and a molecular weight of 427.90 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
PubChem CID90589669
Molecular FormulaC20H20ClF2NO3S
Molecular Weight427.90 g/mol
Exact Mass427.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClF2NO3S/c21-18-7-1-14(13-19(18)23)2-8-20(25)24-11-9-17(10-12-24)28(26,27)16-5-3-15(22)4-6-16/h1,3-7,13,17H,2,8-12H2
InChIKeyIENKYTJWZLGEGM-UHFFFAOYSA-N
XLogP4.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 121140114
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 71809132
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 71808880
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (CID 90589669) is 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)c(F)c1)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is IENKYTJWZLGEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NO3S/c21-18-7-1-14(13-19(18)23)2-8-20(25)24-11-9-17(10-12-24)28(26,27)16-5-3-15(22)4-6-16/h1,3-7,13,17H,2,8-12H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 427.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 90589669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).