3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile

C14H18N2O3S — CID 82178628

IUPAC3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)CCN2CCOCC2)c1
InChIInChI=1S/C14H18N2O3S/c15-11-13-2-1-3-14(10-13)12-20(17,18)9-6-16-4-7-19-8-5-16/h1-3,10H,4-9,12H2
InChIKeyXXHDRTQCMPQNQV-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.81
Rot. Bonds5

About 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile

3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile (PubChem CID 82178628) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile
PubChem CID82178628
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)CCN2CCOCC2)c1
InChIInChI=1S/C14H18N2O3S/c15-11-13-2-1-3-14(10-13)12-20(17,18)9-6-16-4-7-19-8-5-16/h1-3,10H,4-9,12H2
InChIKeyXXHDRTQCMPQNQV-UHFFFAOYSA-N
XLogP0.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile?
The IUPAC name of 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile (CID 82178628) is 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile?
The canonical SMILES for 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile is N#Cc1cccc(CS(=O)(=O)CCN2CCOCC2)c1.
What is the InChIKey of 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile?
The InChIKey is XXHDRTQCMPQNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-11-13-2-1-3-14(10-13)12-20(17,18)9-6-16-4-7-19-8-5-16/h1-3,10H,4-9,12H2.
What are the key properties of 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile?
3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 82178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).