1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

C13H13ClN2O4S — CID 80696515

IUPAC1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-8-10(13(17)18)4-5-16(8)21(19,20)12-6-9(7-15)2-3-11(12)14/h2-3,6,8,10H,4-5H2,1H3,(H,17,18)
InChIKeyZRYDUNQMUFMZNL-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.70
Rot. Bonds3

About 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 80696515) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID80696515
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-8-10(13(17)18)4-5-16(8)21(19,20)12-6-9(7-15)2-3-11(12)14/h2-3,6,8,10H,4-5H2,1H3,(H,17,18)
InChIKeyZRYDUNQMUFMZNL-UHFFFAOYSA-N
XLogP1.70
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371021
1-(3-Cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371476
1-(2-Chloro-5-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 105399867
1-[(2-Chloro-4-fluoro-5-methylphenyl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 120083049
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 120083152
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120398412
1-(2-Chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120398718
(3S,4S)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 121674858
(3S,4S)-1-(4-chloro-3-cyanophenyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817187
(3S,4S)-1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817269
(3S,4S)-1-(2-chloro-5-propylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121832160
(3S,4S)-1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121832161

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (CID 80696515) is 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZRYDUNQMUFMZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-8-10(13(17)18)4-5-16(8)21(19,20)12-6-9(7-15)2-3-11(12)14/h2-3,6,8,10H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 328.78 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80696515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).