1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid

C14H17NO6S — CID 4985163

IUPAC1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17NO6S/c1-21-14(18)11-4-2-3-5-12(11)22(19,20)15-8-6-10(7-9-15)13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyCFWJREFIAWGSEU-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.96
Rot. Bonds4

About 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 4985163) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID4985163
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17NO6S/c1-21-14(18)11-4-2-3-5-12(11)22(19,20)15-8-6-10(7-9-15)13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyCFWJREFIAWGSEU-UHFFFAOYSA-N
XLogP0.96
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Probenecid
CID 4911
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251
4-(Cyclohexyl(methyl)sulfamoyl)benzoic acid
CID 646719

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 4985163) is 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is CFWJREFIAWGSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-21-14(18)11-4-2-3-5-12(11)22(19,20)15-8-6-10(7-9-15)13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17).
What are the key properties of 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 4985163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).