(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide

C20H18F5N3O4S2 — CID 150845099

IUPAC(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NN1c2c(S(=O)(=O)C(F)(F)F)ccc(Oc3cc(F)cc(C#N)c3)c2CC1F
InChIInChI=1S/C20H18F5N3O4S2/c1-19(2,3)33(29)27-28-17(22)9-14-15(32-13-7-11(10-26)6-12(21)8-13)4-5-16(18(14)28)34(30,31)20(23,24)25/h4-8,17,27H,9H2,1-3H3/t17?,33-/m0/s1
InChIKeyKOUZJZBRQNMCGR-DUXWXSMNSA-N
MW523.51 g/mol
LogP4.41
Rot. Bonds5

About (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide

(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 150845099) has the molecular formula C20H18F5N3O4S2 and a molecular weight of 523.51 g/mol. Its IUPAC name is (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID150845099
Molecular FormulaC20H18F5N3O4S2
Molecular Weight523.51 g/mol
Exact Mass523.07
IUPAC Name(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NN1c2c(S(=O)(=O)C(F)(F)F)ccc(Oc3cc(F)cc(C#N)c3)c2CC1F
InChIInChI=1S/C20H18F5N3O4S2/c1-19(2,3)33(29)27-28-17(22)9-14-15(32-13-7-11(10-26)6-12(21)8-13)4-5-16(18(14)28)34(30,31)20(23,24)25/h4-8,17,27H,9H2,1-3H3/t17?,33-/m0/s1
InChIKeyKOUZJZBRQNMCGR-DUXWXSMNSA-N
XLogP4.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 170565153
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
CID 151861010
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139494182
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 146258415

Frequently Asked Questions

What is the IUPAC name of (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide (CID 150845099) is (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NN1c2c(S(=O)(=O)C(F)(F)F)ccc(Oc3cc(F)cc(C#N)c3)c2CC1F.
What is the InChIKey of (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is KOUZJZBRQNMCGR-DUXWXSMNSA-N. The full InChI is InChI=1S/C20H18F5N3O4S2/c1-19(2,3)33(29)27-28-17(22)9-14-15(32-13-7-11(10-26)6-12(21)8-13)4-5-16(18(14)28)34(30,31)20(23,24)25/h4-8,17,27H,9H2,1-3H3/t17?,33-/m0/s1.
What are the key properties of (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 523.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 150845099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).