(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C14H21ClN2O4S — CID 119910755

IUPAC(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(CN2CCC[C@H]2C(=O)O)c1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-15(2)21(19,20)12-6-3-5-11(9-12)10-16-8-4-7-13(16)14(17)18;/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyVYNDRYJUKHOFRP-ZOWNYOTGSA-N
MW348.85 g/mol
LogP1.41
Rot. Bonds5

About (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910755) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910755
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Name(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(CN2CCC[C@H]2C(=O)O)c1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-15(2)21(19,20)12-6-3-5-11(9-12)10-16-8-4-7-13(16)14(17)18;/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyVYNDRYJUKHOFRP-ZOWNYOTGSA-N
XLogP1.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
1-[(3-aminophenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575439
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
1-[3-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 120782397

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910755) is (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is CN(C)S(=O)(=O)c1cccc(CN2CCC[C@H]2C(=O)O)c1.Cl.
What is the InChIKey of (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VYNDRYJUKHOFRP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-15(2)21(19,20)12-6-3-5-11(9-12)10-16-8-4-7-13(16)14(17)18;/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18);1H/t13-;/m0./s1.
What are the key properties of (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).