2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile

C13H16N2O3S — CID 106833027

IUPAC2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCOCC2C)ccc1C#N
InChIInChI=1S/C13H16N2O3S/c1-10-7-13(4-3-12(10)8-14)19(16,17)15-5-6-18-9-11(15)2/h3-4,7,11H,5-6,9H2,1-2H3
InChIKeyJXFJDGYDOGZIIJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.28
Rot. Bonds2

About 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile

2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 106833027) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile
PubChem CID106833027
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCOCC2C)ccc1C#N
InChIInChI=1S/C13H16N2O3S/c1-10-7-13(4-3-12(10)8-14)19(16,17)15-5-6-18-9-11(15)2/h3-4,7,11H,5-6,9H2,1-2H3
InChIKeyJXFJDGYDOGZIIJ-UHFFFAOYSA-N
XLogP1.28
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
4-(3-methylmorpholin-4-yl)sulfonyl-2-nitrophenol
CID 43429174
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43542367
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
2-methoxy-5-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773806
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylmorpholine
CID 107326726
2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile
CID 43429177
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
4-bromo-3-methyl-N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]benzamide
CID 155180653
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile (CID 106833027) is 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile is Cc1cc(S(=O)(=O)N2CCOCC2C)ccc1C#N.
What is the InChIKey of 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is JXFJDGYDOGZIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-7-13(4-3-12(10)8-14)19(16,17)15-5-6-18-9-11(15)2/h3-4,7,11H,5-6,9H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile?
2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 106833027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).