2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid

C13H17NO5S — CID 61226405

IUPAC2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C13H17NO5S/c1-10-6-7-14(8-10)20(17,18)12-4-2-11(3-5-12)19-9-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyWWTVWQPQRHUKSE-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.18
Rot. Bonds5

About 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid

2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid (PubChem CID 61226405) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
PubChem CID61226405
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C13H17NO5S/c1-10-6-7-14(8-10)20(17,18)12-4-2-11(3-5-12)19-9-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyWWTVWQPQRHUKSE-UHFFFAOYSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid
CID 61224448
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
CID 136570722
2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid
CID 146129203
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
(3R)-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidin-3-ol
CID 66291408
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid (CID 61226405) is 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid is CC1CCN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid?
The InChIKey is WWTVWQPQRHUKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10-6-7-14(8-10)20(17,18)12-4-2-11(3-5-12)19-9-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid?
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid is sourced from PubChem (CID 61226405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).