3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile

C18H16N2O4S2 — CID 2054794

IUPAC3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC#N)cc2)cc1
InChIInChI=1S/C18H16N2O4S2/c19-11-1-13-25(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(23,24)14-2-12-20/h3-10H,1-2,13-14H2
InChIKeyKLPYMXOCVKLEDP-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.73
Rot. Bonds7

About 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile

3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile (PubChem CID 2054794) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile.

Molecular Properties

Compound Name3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile
PubChem CID2054794
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC#N)cc2)cc1
InChIInChI=1S/C18H16N2O4S2/c19-11-1-13-25(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(23,24)14-2-12-20/h3-10H,1-2,13-14H2
InChIKeyKLPYMXOCVKLEDP-UHFFFAOYSA-N
XLogP2.73
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile?
The IUPAC name of 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile (CID 2054794) is 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile.
What is the SMILES notation for 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile?
The canonical SMILES for 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile is N#CCCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC#N)cc2)cc1.
What is the InChIKey of 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile?
The InChIKey is KLPYMXOCVKLEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c19-11-1-13-25(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(23,24)14-2-12-20/h3-10H,1-2,13-14H2.
What are the key properties of 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile?
3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile has a molecular weight of 388.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-cyanoethylsulfonyl)phenyl]phenyl]sulfonylpropanenitrile is sourced from PubChem (CID 2054794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).