2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine

C22H27F2NO3S — CID 123572611

IUPAC2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C)cc(F)c2)c2c1C(CCNC)C(C)(F)C2
InChIInChI=1S/C22H27F2NO3S/c1-5-29(26,27)20-7-6-19(28-16-11-14(2)10-15(23)12-16)17-13-22(3,24)18(21(17)20)8-9-25-4/h6-7,10-12,18,25H,5,8-9,13H2,1-4H3
InChIKeyIIIJKIJRECHAAL-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.70
Rot. Bonds7

About 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine

2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine (PubChem CID 123572611) has the molecular formula C22H27F2NO3S and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine
PubChem CID123572611
Molecular FormulaC22H27F2NO3S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C)cc(F)c2)c2c1C(CCNC)C(C)(F)C2
InChIInChI=1S/C22H27F2NO3S/c1-5-29(26,27)20-7-6-19(28-16-11-14(2)10-15(23)12-16)17-13-22(3,24)18(21(17)20)8-9-25-4/h6-7,10-12,18,25H,5,8-9,13H2,1-4H3
InChIKeyIIIJKIJRECHAAL-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-N,2-dimethyl-1,3-dihydroindene-4-sulfonamide
CID 123973481
3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene
CID 142287095
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 153176692
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
CID 162573243
(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
CID 122506320
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
(1R)-7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-1-methyl-2,3-dihydro-1H-indene
CID 163936269
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine?
The IUPAC name of 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine (CID 123572611) is 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine is CCS(=O)(=O)c1ccc(Oc2cc(C)cc(F)c2)c2c1C(CCNC)C(C)(F)C2.
What is the InChIKey of 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine?
The InChIKey is IIIJKIJRECHAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3S/c1-5-29(26,27)20-7-6-19(28-16-11-14(2)10-15(23)12-16)17-13-22(3,24)18(21(17)20)8-9-25-4/h6-7,10-12,18,25H,5,8-9,13H2,1-4H3.
What are the key properties of 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine?
2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine has a molecular weight of 423.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine is sourced from PubChem (CID 123572611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).