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

C13H16FNO4S — CID 53211439

IUPAC2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C13H16FNO4S/c14-11-4-1-5-12(8-11)20(18,19)15-6-2-3-10(9-15)7-13(16)17/h1,4-5,8,10H,2-3,6-7,9H2,(H,16,17)
InChIKeyZQDMXUHDTUHBGN-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.70
Rot. Bonds4

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

2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid (PubChem CID 53211439) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
PubChem CID53211439
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C13H16FNO4S/c14-11-4-1-5-12(8-11)20(18,19)15-6-2-3-10(9-15)7-13(16)17/h1,4-5,8,10H,2-3,6-7,9H2,(H,16,17)
InChIKeyZQDMXUHDTUHBGN-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843
2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
CID 62691122
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
1-(3-fluorophenyl)sulfonylpiperidine-3-sulfonamide
CID 61132900
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
N,N-diethyl-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 23992171
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid (CID 53211439) is 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid is O=C(O)CC1CCCN(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The InChIKey is ZQDMXUHDTUHBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-11-4-1-5-12(8-11)20(18,19)15-6-2-3-10(9-15)7-13(16)17/h1,4-5,8,10H,2-3,6-7,9H2,(H,16,17).
What are the key properties of 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 53211439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).