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

C21H23BrFNO4S — CID 90589647

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Br
InChIInChI=1S/C21H23BrFNO4S/c1-28-20-8-2-15(14-19(20)22)3-9-21(25)24-12-10-18(11-13-24)29(26,27)17-6-4-16(23)5-7-17/h2,4-8,14,18H,3,9-13H2,1H3
InChIKeyDNAYFZSEFZPVBG-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.99
Rot. Bonds6

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

3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 90589647) has the molecular formula C21H23BrFNO4S and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
PubChem CID90589647
Molecular FormulaC21H23BrFNO4S
Molecular Weight484.39 g/mol
Exact Mass483.05
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Br
InChIInChI=1S/C21H23BrFNO4S/c1-28-20-8-2-15(14-19(20)22)3-9-21(25)24-12-10-18(11-13-24)29(26,27)17-6-4-16(23)5-7-17/h2,4-8,14,18H,3,9-13H2,1H3
InChIKeyDNAYFZSEFZPVBG-UHFFFAOYSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 121140114
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
CID 90593814
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (CID 90589647) is 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is DNAYFZSEFZPVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFNO4S/c1-28-20-8-2-15(14-19(20)22)3-9-21(25)24-12-10-18(11-13-24)29(26,27)17-6-4-16(23)5-7-17/h2,4-8,14,18H,3,9-13H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 484.39 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 90589647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).