4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

C15H18FNO3S — CID 80554904

IUPAC4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC1CCN(C(=O)CSc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H18FNO3S/c1-10-4-6-17(7-5-10)14(18)9-21-13-8-11(15(19)20)2-3-12(13)16/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyDWCVHGCSASHBLG-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.87
Rot. Bonds4

About 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 80554904) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID80554904
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC1CCN(C(=O)CSc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H18FNO3S/c1-10-4-6-17(7-5-10)14(18)9-21-13-8-11(15(19)20)2-3-12(13)16/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyDWCVHGCSASHBLG-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557060
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092
4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid
CID 80556369
2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
1-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 82122971
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,5-difluorophenyl)sulfanylethanone
CID 9303446

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (CID 80554904) is 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is CC1CCN(C(=O)CSc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is DWCVHGCSASHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-10-4-6-17(7-5-10)14(18)9-21-13-8-11(15(19)20)2-3-12(13)16/h2-3,8,10H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80554904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).