1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

C15H18N2O5S — CID 126786839

IUPAC1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H18N2O5S/c1-16-23(21,22)12-7-4-11(5-8-12)6-9-14(18)17-10-2-3-13(17)15(19)20/h4-9,13,16H,2-3,10H2,1H3,(H,19,20)
InChIKeyJWXXJAWJOZBWAM-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.68
Rot. Bonds5

About 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 126786839) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID126786839
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H18N2O5S/c1-16-23(21,22)12-7-4-11(5-8-12)6-9-14(18)17-10-2-3-13(17)15(19)20/h4-9,13,16H,2-3,10H2,1H3,(H,19,20)
InChIKeyJWXXJAWJOZBWAM-UHFFFAOYSA-N
XLogP0.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 115343409
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 126786839) is 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is CNS(=O)(=O)c1ccc(C=CC(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JWXXJAWJOZBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-16-23(21,22)12-7-4-11(5-8-12)6-9-14(18)17-10-2-3-13(17)15(19)20/h4-9,13,16H,2-3,10H2,1H3,(H,19,20).
What are the key properties of 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126786839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).