3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one

C19H21ClFNO4S — CID 71808880

IUPAC3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C19H21ClFNO4S/c20-17-5-3-14(12-18(17)21)4-6-19(23)22-9-7-16(8-10-22)27(24,25)13-15-2-1-11-26-15/h1-3,5,11-12,16H,4,6-10,13H2
InChIKeyDGIZSEVFPCDCCG-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.61
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one

3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one (PubChem CID 71808880) has the molecular formula C19H21ClFNO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
PubChem CID71808880
Molecular FormulaC19H21ClFNO4S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C19H21ClFNO4S/c20-17-5-3-14(12-18(17)21)4-6-19(23)22-9-7-16(8-10-22)27(24,25)13-15-2-1-11-26-15/h1-3,5,11-12,16H,4,6-10,13H2
InChIKeyDGIZSEVFPCDCCG-UHFFFAOYSA-N
XLogP3.61
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 90590483
2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 71809132
1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 99873503
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 90590567
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-naphthalen-1-ylpropan-1-one
CID 90590502
2,6-difluoro-N-[2-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590475
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-methylpropan-1-one
CID 90590612
(2,4-dichlorophenyl)-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 90594622
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
2-(2,4-dichlorophenoxy)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]ethanone
CID 90594652

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one (CID 71808880) is 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)c(F)c1)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
The InChIKey is DGIZSEVFPCDCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S/c20-17-5-3-14(12-18(17)21)4-6-19(23)22-9-7-16(8-10-22)27(24,25)13-15-2-1-11-26-15/h1-3,5,11-12,16H,4,6-10,13H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one?
3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one has a molecular weight of 413.90 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71808880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).