methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C14H16N2O4S — CID 106833100

IUPACmethyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)C1
InChIInChI=1S/C14H16N2O4S/c1-10-7-13(4-3-11(10)8-15)21(18,19)16-6-5-12(9-16)14(17)20-2/h3-4,7,12H,5-6,9H2,1-2H3
InChIKeyOMFHEFZPDPJJPW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.05
Rot. Bonds3

About methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 106833100) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID106833100
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)C1
InChIInChI=1S/C14H16N2O4S/c1-10-7-13(4-3-11(10)8-15)21(18,19)16-6-5-12(9-16)14(17)20-2/h3-4,7,12H,5-6,9H2,1-2H3
InChIKeyOMFHEFZPDPJJPW-UHFFFAOYSA-N
XLogP1.05
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 106833100) is methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)C1.
What is the InChIKey of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is OMFHEFZPDPJJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-7-13(4-3-11(10)8-15)21(18,19)16-6-5-12(9-16)14(17)20-2/h3-4,7,12H,5-6,9H2,1-2H3.
What are the key properties of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 106833100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).