ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C14H21NO4S — CID 143806899

IUPACethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC.Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S.C2H6/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15;1-2/h4-7,11H,2-3,8H2,1H3,(H,14,15);1-2H3/t11-;/m0./s1
InChIKeySBGGMNYKBMDLHX-MERQFXBCSA-N
MW299.39 g/mol
LogP2.26
Rot. Bonds3

About ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 143806899) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID143806899
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC.Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S.C2H6/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15;1-2/h4-7,11H,2-3,8H2,1H3,(H,14,15);1-2H3/t11-;/m0./s1
InChIKeySBGGMNYKBMDLHX-MERQFXBCSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 134070265
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 143806899) is ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is CC.Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is SBGGMNYKBMDLHX-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15NO4S.C2H6/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15;1-2/h4-7,11H,2-3,8H2,1H3,(H,14,15);1-2H3/t11-;/m0./s1.
What are the key properties of ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143806899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).