1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride

C13H18ClNO4S — CID 120716572

IUPAC1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCc1ccccc1S(=O)(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H17NO4S.ClH/c1-2-10-5-3-4-6-12(10)19(17,18)14-8-7-11(9-14)13(15)16;/h3-6,11H,2,7-9H2,1H3,(H,15,16);1H
InChIKeyMIZALMJMTOUFNZ-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.77
Rot. Bonds4

About 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride

1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120716572) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120716572
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCc1ccccc1S(=O)(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H17NO4S.ClH/c1-2-10-5-3-4-6-12(10)19(17,18)14-8-7-11(9-14)13(15)16;/h3-6,11H,2,7-9H2,1H3,(H,15,16);1H
InChIKeyMIZALMJMTOUFNZ-UHFFFAOYSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716574
1-(2-ethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 120710068
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 124625888
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068400
1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
CID 113419395
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride (CID 120716572) is 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride is CCc1ccccc1S(=O)(=O)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MIZALMJMTOUFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S.ClH/c1-2-10-5-3-4-6-12(10)19(17,18)14-8-7-11(9-14)13(15)16;/h3-6,11H,2,7-9H2,1H3,(H,15,16);1H.
What are the key properties of 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120716572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).