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

C19H20FNO4S — CID 129384889

IUPAC2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO4S/c20-17-7-9-18(10-8-17)26(24,25)21-11-1-2-16(13-21)15-5-3-14(4-6-15)12-19(22)23/h3-10,16H,1-2,11-13H2,(H,22,23)/t16-/m1/s1
InChIKeyMYJYEGZUHCNVNU-MRXNPFEDSA-N
MW377.44 g/mol
LogP3.02
Rot. Bonds5

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

2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (PubChem CID 129384889) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
PubChem CID129384889
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO4S/c20-17-7-9-18(10-8-17)26(24,25)21-11-1-2-16(13-21)15-5-3-14(4-6-15)12-19(22)23/h3-10,16H,1-2,11-13H2,(H,22,23)/t16-/m1/s1
InChIKeyMYJYEGZUHCNVNU-MRXNPFEDSA-N
XLogP3.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
CID 24863259
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24863427
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
2-(4-fluorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17311952
2-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methoxy]acetic acid
CID 166266451
2-[3-[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-3-yl]phenyl]acetic acid
CID 24863183
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (CID 129384889) is 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The InChIKey is MYJYEGZUHCNVNU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-17-7-9-18(10-8-17)26(24,25)21-11-1-2-16(13-21)15-5-3-14(4-6-15)12-19(22)23/h3-10,16H,1-2,11-13H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 129384889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).