2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid

C16H20N2O5S — CID 154805285

IUPAC2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1C#N
InChIInChI=1S/C16H20N2O5S/c1-16(2)8-3-9-18(14(16)10-17)24(21,22)13-6-4-12(5-7-13)23-11-15(19)20/h4-7,14H,3,8-9,11H2,1-2H3,(H,19,20)
InChIKeyRVLSSSBCKCABQO-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.85
Rot. Bonds5

About 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid

2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid (PubChem CID 154805285) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid
PubChem CID154805285
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1C#N
InChIInChI=1S/C16H20N2O5S/c1-16(2)8-3-9-18(14(16)10-17)24(21,22)13-6-4-12(5-7-13)23-11-15(19)20/h4-7,14H,3,8-9,11H2,1-2H3,(H,19,20)
InChIKeyRVLSSSBCKCABQO-UHFFFAOYSA-N
XLogP1.85
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
CID 136570722
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
N-methyl-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenoxy]acetamide
CID 100814362
2-[4-(3,3-dimethylpiperidin-2-yl)phenoxy]acetic acid
CID 164531370
2-[4-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 166296939
2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 136554249
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid
CID 22182473
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid (CID 154805285) is 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid is CC1(C)CCCN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1C#N.
What is the InChIKey of 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
The InChIKey is RVLSSSBCKCABQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-16(2)8-3-9-18(14(16)10-17)24(21,22)13-6-4-12(5-7-13)23-11-15(19)20/h4-7,14H,3,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid is sourced from PubChem (CID 154805285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).