2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid

C16H23FN2O5S — CID 128997282

IUPAC2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(S(=O)(=O)c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C16H23FN2O5S/c1-3-18(11-16(20)21)12-6-8-19(9-7-12)25(22,23)13-4-5-15(24-2)14(17)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21)
InChIKeyIPJXGIZXMCIPTD-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.39
Rot. Bonds7

About 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid

2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid (PubChem CID 128997282) has the molecular formula C16H23FN2O5S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
PubChem CID128997282
Molecular FormulaC16H23FN2O5S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(S(=O)(=O)c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C16H23FN2O5S/c1-3-18(11-16(20)21)12-6-8-19(9-7-12)25(22,23)13-4-5-15(24-2)14(17)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21)
InChIKeyIPJXGIZXMCIPTD-UHFFFAOYSA-N
XLogP1.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride
CID 129004445
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid (CID 128997282) is 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid is CCN(CC(=O)O)C1CCN(S(=O)(=O)c2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid?
The InChIKey is IPJXGIZXMCIPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O5S/c1-3-18(11-16(20)21)12-6-8-19(9-7-12)25(22,23)13-4-5-15(24-2)14(17)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid?
2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid has a molecular weight of 374.43 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 128997282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).