(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C14H18N2O5S — CID 119126258

IUPAC(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-10(17)15-9-11-4-6-12(7-5-11)22(20,21)16-8-2-3-13(16)14(18)19/h4-7,13H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyPLXHMKCTMCDXIQ-ZDUSSCGKSA-N
MW326.37 g/mol
LogP0.56
Rot. Bonds5

About (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 119126258) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID119126258
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-10(17)15-9-11-4-6-12(7-5-11)22(20,21)16-8-2-3-13(16)14(18)19/h4-7,13H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyPLXHMKCTMCDXIQ-ZDUSSCGKSA-N
XLogP0.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(4-fluorophenyl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 46286356

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 119126258) is (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is PLXHMKCTMCDXIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10(17)15-9-11-4-6-12(7-5-11)22(20,21)16-8-2-3-13(16)14(18)19/h4-7,13H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119126258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).