1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid

C18H24N2O5S — CID 171665866

IUPAC1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C18H24N2O5S/c1-2-14-5-3-4-10-20(14)26(24,25)16-8-6-15(7-9-16)19-12-13(18(22)23)11-17(19)21/h6-9,13-14H,2-5,10-12H2,1H3,(H,22,23)
InChIKeyJTDWWNYCOLYCNZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.08
Rot. Bonds5

About 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 171665866) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID171665866
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C18H24N2O5S/c1-2-14-5-3-4-10-20(14)26(24,25)16-8-6-15(7-9-16)19-12-13(18(22)23)11-17(19)21/h6-9,13-14H,2-5,10-12H2,1H3,(H,22,23)
InChIKeyJTDWWNYCOLYCNZ-UHFFFAOYSA-N
XLogP2.08
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 100804994
1-(3-chloro-4-methylphenyl)-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17080992
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080793
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
1-tert-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 6497373
2-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 42343269
1-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082673
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 171665866) is 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid is CCC1CCCCN1S(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JTDWWNYCOLYCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-14-5-3-4-10-20(14)26(24,25)16-8-6-15(7-9-16)19-12-13(18(22)23)11-17(19)21/h6-9,13-14H,2-5,10-12H2,1H3,(H,22,23).
What are the key properties of 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171665866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).