2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid

C13H15ClFNO4S — CID 62689746

IUPAC2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H15ClFNO4S/c14-10-3-4-12(11(15)7-10)21(19,20)16-5-1-2-9(8-16)6-13(17)18/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
InChIKeyQTKHAEVBZBHFLN-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid

2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid (PubChem CID 62689746) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
PubChem CID62689746
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H15ClFNO4S/c14-10-3-4-12(11(15)7-10)21(19,20)16-5-1-2-9(8-16)6-13(17)18/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
InChIKeyQTKHAEVBZBHFLN-UHFFFAOYSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorobenzenesulfonyl)piperidine-4-carboxylic acid
CID 737839
1-((4-Chlorophenyl)sulfonyl)piperidine-3-carboxylic acid
CID 2769959
1-[(2,5-Dichlorophenyl)sulfonyl]piperidine-4-carboxylic acid
CID 888437
1-[(4-Fluorophenyl)sulfonyl]-4-piperidinecarboxylic acid
CID 737844
1-(4-Chloro-3-(trifluoromethyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2487658
1-[(2,5-Difluorophenyl)sulfonyl]piperidine-4-carboxylic acid
CID 4962543
3-{1-[(3-Fluorophenyl)sulfonyl]-4-piperidyl}propanoic acid
CID 56828612
3-{1-[(2-Fluorophenyl)sulfonyl]-4-piperidyl}propanoic acid
CID 56828613
Methyl 1-[(4-chlorophenyl)sulfonyl]-4-piperidinecarboxylate
CID 737719
Ethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 691047
4-Piperidineacetic acid, 1-[(4-chlorophenyl)sulfonyl]-
CID 25220640
(1-[(4-Chlorophenyl)sulfonyl]piperidin-2-YL)acetic acid
CID 44116860

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid (CID 62689746) is 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid is O=C(O)CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The InChIKey is QTKHAEVBZBHFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c14-10-3-4-12(11(15)7-10)21(19,20)16-5-1-2-9(8-16)6-13(17)18/h3-4,7,9H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid has a molecular weight of 335.78 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 62689746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).