(2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile

C20H16F3NO4S — CID 102452937

IUPAC(2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile
SMILESCOc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@@H]2C#N)cc1
InChIInChI=1S/C20H16F3NO4S/c1-12-3-9-15(10-4-12)29(25,26)18-17(13-5-7-14(27-2)8-6-13)16(11-24)28-19(18)20(21,22)23/h3-10,16-17H,1-2H3/t16-,17-/m1/s1
InChIKeyDVVFWDPYHSJQOG-IAGOWNOFSA-N
MW423.41 g/mol
LogP4.26
Rot. Bonds4

About (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile

(2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile (PubChem CID 102452937) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile
PubChem CID102452937
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name(2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile
SMILESCOc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@@H]2C#N)cc1
InChIInChI=1S/C20H16F3NO4S/c1-12-3-9-15(10-4-12)29(25,26)18-17(13-5-7-14(27-2)8-6-13)16(11-24)28-19(18)20(21,22)23/h3-10,16-17H,1-2H3/t16-,17-/m1/s1
InChIKeyDVVFWDPYHSJQOG-IAGOWNOFSA-N
XLogP4.26
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyran
CID 102424469
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158493330
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158201079
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-(113C)methoxy-4-methylbenzene
CID 166176950
ethane;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158604521

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
The IUPAC name of (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile (CID 102452937) is (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile.
What is the SMILES notation for (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
The canonical SMILES for (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile is COc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@@H]2C#N)cc1.
What is the InChIKey of (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
The InChIKey is DVVFWDPYHSJQOG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-12-3-9-15(10-4-12)29(25,26)18-17(13-5-7-14(27-2)8-6-13)16(11-24)28-19(18)20(21,22)23/h3-10,16-17H,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
(2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile has a molecular weight of 423.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile is sourced from PubChem (CID 102452937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).