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

C13H18ClNO4S — CID 120716574

IUPAC1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCc1cccc(S(=O)(=O)N2CCC(C(=O)O)C2)c1.Cl
InChIInChI=1S/C13H17NO4S.ClH/c1-2-10-4-3-5-12(8-10)19(17,18)14-7-6-11(9-14)13(15)16;/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16);1H
InChIKeyDPDAMLRQBMFNFT-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.77
Rot. Bonds4

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

1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120716574) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120716574
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCc1cccc(S(=O)(=O)N2CCC(C(=O)O)C2)c1.Cl
InChIInChI=1S/C13H17NO4S.ClH/c1-2-10-4-3-5-12(8-10)19(17,18)14-7-6-11(9-14)13(15)16;/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16);1H
InChIKeyDPDAMLRQBMFNFT-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

(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 124625888
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
(3R)-1-(3-ethylphenyl)sulfonylpiperidin-3-ol
CID 166824771
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-[1-(3-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961401
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride (CID 120716574) is 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride is CCc1cccc(S(=O)(=O)N2CCC(C(=O)O)C2)c1.Cl.
What is the InChIKey of 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is DPDAMLRQBMFNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S.ClH/c1-2-10-4-3-5-12(8-10)19(17,18)14-7-6-11(9-14)13(15)16;/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16);1H.
What are the key properties of 1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
1-(3-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-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120716574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).