1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C14H16N2O4S — CID 79185889

IUPAC1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-10-8-16(9-13(10)14(17)18)21(19,20)12-4-2-11(3-5-12)6-7-15/h2-5,10,13H,6,8-9H2,1H3,(H,17,18)
InChIKeyKFYPPKFCHYOAMK-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.09
Rot. Bonds4

About 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 79185889) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID79185889
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-10-8-16(9-13(10)14(17)18)21(19,20)12-4-2-11(3-5-12)6-7-15/h2-5,10,13H,6,8-9H2,1H3,(H,17,18)
InChIKeyKFYPPKFCHYOAMK-UHFFFAOYSA-N
XLogP1.09
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 79185889) is 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CC1CN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C(=O)O.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KFYPPKFCHYOAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-8-16(9-13(10)14(17)18)21(19,20)12-4-2-11(3-5-12)6-7-15/h2-5,10,13H,6,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79185889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).