1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid

C14H18N2O5S — CID 119354063

IUPAC1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O5S/c1-15(22(20,21)12-5-3-2-4-6-12)10-13(17)16-8-7-11(9-16)14(18)19/h2-6,11H,7-10H2,1H3,(H,18,19)
InChIKeyXDMPTKSHZIGZTA-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.24
Rot. Bonds5

About 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354063) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119354063
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O5S/c1-15(22(20,21)12-5-3-2-4-6-12)10-13(17)16-8-7-11(9-16)14(18)19/h2-6,11H,7-10H2,1H3,(H,18,19)
InChIKeyXDMPTKSHZIGZTA-UHFFFAOYSA-N
XLogP0.24
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119372938
N-methyl-N-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119576332
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 71857995
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 78767110
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
(3R)-1-[2-[benzenesulfonyl(methyl)amino]acetyl]-3-methylpyrrolidine-3-carboxamide
CID 124842008
4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]morpholine-2-carboxylic acid
CID 119238890
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533930
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119484347
4-acetyl-N-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55533721

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid (CID 119354063) is 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XDMPTKSHZIGZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-15(22(20,21)12-5-3-2-4-6-12)10-13(17)16-8-7-11(9-16)14(18)19/h2-6,11H,7-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).