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

C13H13ClN2O4S — CID 80698228

IUPAC1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C13H13ClN2O4S/c1-13(12(17)18)4-5-16(8-13)21(19,20)11-6-9(7-15)2-3-10(11)14/h2-3,6H,4-5,8H2,1H3,(H,17,18)
InChIKeyZJVLTSPANVNAKD-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.70
Rot. Bonds3

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

1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 80698228) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID80698228
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C13H13ClN2O4S/c1-13(12(17)18)4-5-16(8-13)21(19,20)11-6-9(7-15)2-3-10(11)14/h2-3,6H,4-5,8H2,1H3,(H,17,18)
InChIKeyZJVLTSPANVNAKD-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

3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324052
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467274
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile
CID 80703873
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 80698228) is 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZJVLTSPANVNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-13(12(17)18)4-5-16(8-13)21(19,20)11-6-9(7-15)2-3-10(11)14/h2-3,6H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(2-chloro-5-cyanophenyl)sulfonyl-3-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-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80698228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).