4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid

C13H14N2O5S — CID 103862612

IUPAC4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H14N2O5S/c1-9-6-10(7-14)2-3-12(9)21(18,19)15-4-5-20-11(8-15)13(16)17/h2-3,6,11H,4-5,8H2,1H3,(H,16,17)
InChIKeyRGYSNLUURXUOMA-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.34
Rot. Bonds3

About 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid

4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid (PubChem CID 103862612) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
PubChem CID103862612
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H14N2O5S/c1-9-6-10(7-14)2-3-12(9)21(18,19)15-4-5-20-11(8-15)13(16)17/h2-3,6,11H,4-5,8H2,1H3,(H,16,17)
InChIKeyRGYSNLUURXUOMA-UHFFFAOYSA-N
XLogP0.34
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 106996500
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
CID 59161400
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid?
The IUPAC name of 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid (CID 103862612) is 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid is Cc1cc(C#N)ccc1S(=O)(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid?
The InChIKey is RGYSNLUURXUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-9-6-10(7-14)2-3-12(9)21(18,19)15-4-5-20-11(8-15)13(16)17/h2-3,6,11H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid?
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid is sourced from PubChem (CID 103862612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).