1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone

C26H23FO5S — CID 158018907

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
SMILESCc1cc(F)c(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H23FO5S/c1-16-11-22(27)18(12-21(16)17-3-6-20(7-4-17)33(2,29)30)13-25(28)26(9-10-26)19-5-8-23-24(14-19)32-15-31-23/h3-8,11-12,14H,9-10,13,15H2,1-2H3
InChIKeyULXJZGPGSFDDLC-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.78
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone (PubChem CID 158018907) has the molecular formula C26H23FO5S and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
PubChem CID158018907
Molecular FormulaC26H23FO5S
Molecular Weight466.53 g/mol
Exact Mass466.13
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
SMILESCc1cc(F)c(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H23FO5S/c1-16-11-22(27)18(12-21(16)17-3-6-20(7-4-17)33(2,29)30)13-25(28)26(9-10-26)19-5-8-23-24(14-19)32-15-31-23/h3-8,11-12,14H,9-10,13,15H2,1-2H3
InChIKeyULXJZGPGSFDDLC-UHFFFAOYSA-N
XLogP4.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone
CID 146789898
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide
CID 123918395
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide
CID 148632679
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
CID 123771744
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 159324949
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate
CID 123143597
(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen
CID 162009427
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone
CID 123751897
4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one
CID 123468969

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone (CID 158018907) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone is Cc1cc(F)c(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone?
The InChIKey is ULXJZGPGSFDDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FO5S/c1-16-11-22(27)18(12-21(16)17-3-6-20(7-4-17)33(2,29)30)13-25(28)26(9-10-26)19-5-8-23-24(14-19)32-15-31-23/h3-8,11-12,14H,9-10,13,15H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone has a molecular weight of 466.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone is sourced from PubChem (CID 158018907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).