1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid

C12H14ClFN2O4S — CID 107526936

IUPAC1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C12H14ClFN2O4S/c13-10-4-3-9(14)6-11(10)15-21(19,20)16-5-1-2-8(7-16)12(17)18/h3-4,6,8,15H,1-2,5,7H2,(H,17,18)
InChIKeyNBWCILBMOKZTSO-UHFFFAOYSA-N
MW336.77 g/mol
LogP1.93
Rot. Bonds4

About 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid

1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid (PubChem CID 107526936) has the molecular formula C12H14ClFN2O4S and a molecular weight of 336.77 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
PubChem CID107526936
Molecular FormulaC12H14ClFN2O4S
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C12H14ClFN2O4S/c13-10-4-3-9(14)6-11(10)15-21(19,20)16-5-1-2-8(7-16)12(17)18/h3-4,6,8,15H,1-2,5,7H2,(H,17,18)
InChIKeyNBWCILBMOKZTSO-UHFFFAOYSA-N
XLogP1.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
1-[(2,6-dichlorophenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60857772
1-[(5-fluoro-2-pyridinyl)sulfamoyl]piperidine-3-carboxylic acid
CID 65482248
1-[(3-fluoro-4-pyridinyl)sulfamoyl]piperidine-3-carboxylic acid
CID 107594803
1-[(2,6-difluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859885
1-[(2,5-dimethylphenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60858070
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
1-[(2,3-dimethylphenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859380
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 136580982
3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide
CID 106028995

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid (CID 107526936) is 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)Nc2cc(F)ccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid?
The InChIKey is NBWCILBMOKZTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4S/c13-10-4-3-9(14)6-11(10)15-21(19,20)16-5-1-2-8(7-16)12(17)18/h3-4,6,8,15H,1-2,5,7H2,(H,17,18).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid has a molecular weight of 336.77 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 107526936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).