4-morpholin-4-ylsulfonylbenzonitrile

C11H12N2O3S — CID 4132823

IUPAC4-morpholin-4-ylsulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C11H12N2O3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-8H2
InChIKeyCRMZHVBRNQNLLE-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.58
Rot. Bonds2

About 4-morpholin-4-ylsulfonylbenzonitrile

4-morpholin-4-ylsulfonylbenzonitrile (PubChem CID 4132823) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonylbenzonitrile
PubChem CID4132823
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name4-morpholin-4-ylsulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C11H12N2O3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-8H2
InChIKeyCRMZHVBRNQNLLE-UHFFFAOYSA-N
XLogP0.58
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonylbenzonitrile?
The IUPAC name of 4-morpholin-4-ylsulfonylbenzonitrile (CID 4132823) is 4-morpholin-4-ylsulfonylbenzonitrile.
What is the SMILES notation for 4-morpholin-4-ylsulfonylbenzonitrile?
The canonical SMILES for 4-morpholin-4-ylsulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-morpholin-4-ylsulfonylbenzonitrile?
The InChIKey is CRMZHVBRNQNLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-8H2.
What are the key properties of 4-morpholin-4-ylsulfonylbenzonitrile?
4-morpholin-4-ylsulfonylbenzonitrile has a molecular weight of 252.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonylbenzonitrile is sourced from PubChem (CID 4132823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).