2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid

C17H24N2O6S — CID 119246551

IUPAC2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
SMILESCCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(OCC(=O)O)c2)C1
InChIInChI=1S/C17H24N2O6S/c1-2-26(23,24)19-8-4-6-14(11-19)17(22)18-10-13-5-3-7-15(9-13)25-12-16(20)21/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyCCBMHEQMHXBJIU-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.83
Rot. Bonds8

About 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 119246551) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
PubChem CID119246551
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
SMILESCCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(OCC(=O)O)c2)C1
InChIInChI=1S/C17H24N2O6S/c1-2-26(23,24)19-8-4-6-14(11-19)17(22)18-10-13-5-3-7-15(9-13)25-12-16(20)21/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyCCBMHEQMHXBJIU-UHFFFAOYSA-N
XLogP0.83
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
N-[(3-methoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 15998242
(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 95196197
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
(3S)-1-(4-bromophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26015111
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
2-[3-[[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246596

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid (CID 119246551) is 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid is CCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(OCC(=O)O)c2)C1.
What is the InChIKey of 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is CCBMHEQMHXBJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-2-26(23,24)19-8-4-6-14(11-19)17(22)18-10-13-5-3-7-15(9-13)25-12-16(20)21/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 384.45 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).