(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

C31H25F5N2O5S2 — CID 151861010

IUPAC(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
SMILESCC(C)(C)[S@](=O)NC1c2c(S(=O)(=O)c3c(OC(F)(F)F)ccc4ccccc34)ccc(Oc3cc(F)cc(C#N)c3)c2CC1F
InChIInChI=1S/C31H25F5N2O5S2/c1-30(2,3)44(39)38-28-23(33)15-22-24(42-20-13-17(16-37)12-19(32)14-20)10-11-26(27(22)28)45(40,41)29-21-7-5-4-6-18(21)8-9-25(29)43-31(34,35)36/h4-14,23,28,38H,15H2,1-3H3/t23?,28?,44-/m0/s1
InChIKeySKSDRIOKCXWPCH-LPBSWWNYSA-N
MW664.67 g/mol
LogP7.36
Rot. Bonds7

About (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

(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 (PubChem CID 151861010) has the molecular formula C31H25F5N2O5S2 and a molecular weight of 664.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID151861010
Molecular FormulaC31H25F5N2O5S2
Molecular Weight664.67 g/mol
Exact Mass664.11
IUPAC Name(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
SMILESCC(C)(C)[S@](=O)NC1c2c(S(=O)(=O)c3c(OC(F)(F)F)ccc4ccccc34)ccc(Oc3cc(F)cc(C#N)c3)c2CC1F
InChIInChI=1S/C31H25F5N2O5S2/c1-30(2,3)44(39)38-28-23(33)15-22-24(42-20-13-17(16-37)12-19(32)14-20)10-11-26(27(22)28)45(40,41)29-21-7-5-4-6-18(21)8-9-25(29)43-31(34,35)36/h4-14,23,28,38H,15H2,1-3H3/t23?,28?,44-/m0/s1
InChIKeySKSDRIOKCXWPCH-LPBSWWNYSA-N
XLogP7.36
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
CID 160604817
[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
CID 134248631
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
CID 122515009
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
N-[7-(3-cyano-5-fluorophenoxy)-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfonamide
CID 151454405
3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 170565153
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[S@](=O)NC1c2c(S(=O)(=O)c3c(OC(F)(F)F)ccc4ccccc34)ccc(Oc3cc(F)cc(C#N)c3)c2CC1F.
What is the InChIKey of (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?
The InChIKey is SKSDRIOKCXWPCH-LPBSWWNYSA-N. The full InChI is InChI=1S/C31H25F5N2O5S2/c1-30(2,3)44(39)38-28-23(33)15-22-24(42-20-13-17(16-37)12-19(32)14-20)10-11-26(27(22)28)45(40,41)29-21-7-5-4-6-18(21)8-9-25(29)43-31(34,35)36/h4-14,23,28,38H,15H2,1-3H3/t23?,28?,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 664.67 g/mol, XLogP of 7.36, 7 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-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 151861010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).