(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile

C20H20N2O4S — CID 7844970

IUPAC(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile
SMILESCc1cc(S(=O)(=O)c2ccc(O[C@@H](C)C#N)c(C)c2)ccc1O[C@H](C)C#N
InChIInChI=1S/C20H20N2O4S/c1-13-9-17(5-7-19(13)25-15(3)11-21)27(23,24)18-6-8-20(14(2)10-18)26-16(4)12-22/h5-10,15-16H,1-4H3/t15-,16+
InChIKeyLAGWILOCVFRCCL-IYBDPMFKSA-N
MW384.46 g/mol
LogP3.72
Rot. Bonds6

About (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile

(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile (PubChem CID 7844970) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile
PubChem CID7844970
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile
SMILESCc1cc(S(=O)(=O)c2ccc(O[C@@H](C)C#N)c(C)c2)ccc1O[C@H](C)C#N
InChIInChI=1S/C20H20N2O4S/c1-13-9-17(5-7-19(13)25-15(3)11-21)27(23,24)18-6-8-20(14(2)10-18)26-16(4)12-22/h5-10,15-16H,1-4H3/t15-,16+
InChIKeyLAGWILOCVFRCCL-IYBDPMFKSA-N
XLogP3.72
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate
CID 68633724
(2R)-2-(4-tert-butyl-2-methylphenoxy)propanenitrile
CID 94156951
5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid
CID 82910157
N-(4-cyanophenyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 110758195
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 138997268
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile?
The IUPAC name of (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile (CID 7844970) is (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile.
What is the SMILES notation for (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile?
The canonical SMILES for (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile is Cc1cc(S(=O)(=O)c2ccc(O[C@@H](C)C#N)c(C)c2)ccc1O[C@H](C)C#N.
What is the InChIKey of (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile?
The InChIKey is LAGWILOCVFRCCL-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-9-17(5-7-19(13)25-15(3)11-21)27(23,24)18-6-8-20(14(2)10-18)26-16(4)12-22/h5-10,15-16H,1-4H3/t15-,16+.
What are the key properties of (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile?
(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile has a molecular weight of 384.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile is sourced from PubChem (CID 7844970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).