1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C13H15Cl2NO4S — CID 43237860

IUPAC1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N2CCCC2C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-7-6-9(14)8(2)12(11(7)15)21(19,20)16-5-3-4-10(16)13(17)18/h6,10H,3-5H2,1-2H3,(H,17,18)
InChIKeyUGDLCZMVYACAQX-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.85
Rot. Bonds3

About 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 43237860) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID43237860
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N2CCCC2C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-7-6-9(14)8(2)12(11(7)15)21(19,20)16-5-3-4-10(16)13(17)18/h6,10H,3-5H2,1-2H3,(H,17,18)
InChIKeyUGDLCZMVYACAQX-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpiperidin-2-yl]methanol
CID 43574487
1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43361188
1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43084154
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
[1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605278
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-2,5-dimethylpiperazine
CID 64979887
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 43237860) is 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCCC2C(=O)O)c1Cl.
What is the InChIKey of 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is UGDLCZMVYACAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-7-6-9(14)8(2)12(11(7)15)21(19,20)16-5-3-4-10(16)13(17)18/h6,10H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43237860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).