4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile

C13H14N2O4S — CID 78945893

IUPAC4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCOC(C#N)C2)c1
InChIInChI=1S/C13H14N2O4S/c1-20(17,18)12-4-2-3-10(7-12)13(16)15-5-6-19-11(8-14)9-15/h2-4,7,11H,5-6,9H2,1H3
InChIKeyRIBQAQXNFXQOFT-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.45
Rot. Bonds2

About 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile

4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile (PubChem CID 78945893) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile
PubChem CID78945893
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCOC(C#N)C2)c1
InChIInChI=1S/C13H14N2O4S/c1-20(17,18)12-4-2-3-10(7-12)13(16)15-5-6-19-11(8-14)9-15/h2-4,7,11H,5-6,9H2,1H3
InChIKeyRIBQAQXNFXQOFT-UHFFFAOYSA-N
XLogP0.45
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
4-(2-aminopyridine-4-carbonyl)morpholine-2-carbonitrile
CID 79676652
4-(3,4-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945567
4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
CID 78945954
3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
CID 79675140
4-(quinoxaline-6-carbonyl)morpholine-2-carbonitrile
CID 78945959
4-(pyridine-3-carbonyl)morpholine-2-carbonitrile
CID 78945686
4-(3,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 78945956
4-(3H-benzimidazole-5-carbonyl)morpholine-2-carbonitrile
CID 78946024
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile (CID 78945893) is 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile is CS(=O)(=O)c1cccc(C(=O)N2CCOC(C#N)C2)c1.
What is the InChIKey of 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile?
The InChIKey is RIBQAQXNFXQOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-20(17,18)12-4-2-3-10(7-12)13(16)15-5-6-19-11(8-14)9-15/h2-4,7,11H,5-6,9H2,1H3.
What are the key properties of 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile?
4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile has a molecular weight of 294.33 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 78945893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).