3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid

C14H15ClN2O4S — CID 136551389

IUPAC3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c15-12-8-10(9-16)3-5-13(12)22(20,21)17-7-1-2-11(17)4-6-14(18)19/h3,5,8,11H,1-2,4,6-7H2,(H,18,19)
InChIKeyQPADVJVYRBBSGE-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.23
Rot. Bonds5

About 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid

3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid (PubChem CID 136551389) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
PubChem CID136551389
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c15-12-8-10(9-16)3-5-13(12)22(20,21)17-7-1-2-11(17)4-6-14(18)19/h3,5,8,11H,1-2,4,6-7H2,(H,18,19)
InChIKeyQPADVJVYRBBSGE-UHFFFAOYSA-N
XLogP2.23
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 110018953
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103833725
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836
3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
CID 82183363
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid (CID 136551389) is 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid is N#Cc1ccc(S(=O)(=O)N2CCCC2CCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
The InChIKey is QPADVJVYRBBSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c15-12-8-10(9-16)3-5-13(12)22(20,21)17-7-1-2-11(17)4-6-14(18)19/h3,5,8,11H,1-2,4,6-7H2,(H,18,19).
What are the key properties of 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid?
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid has a molecular weight of 342.80 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 136551389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).