2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid

C15H22N2O5S — CID 167819952

IUPAC2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid
SMILESCOCC1CCN(S(=O)(=O)NCCc2ccccc2C(=O)O)C1
InChIInChI=1S/C15H22N2O5S/c1-22-11-12-7-9-17(10-12)23(20,21)16-8-6-13-4-2-3-5-14(13)15(18)19/h2-5,12,16H,6-11H2,1H3,(H,18,19)
InChIKeyIKGLUJUOWJITKR-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.73
Rot. Bonds8

About 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid

2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid (PubChem CID 167819952) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid
PubChem CID167819952
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid
SMILESCOCC1CCN(S(=O)(=O)NCCc2ccccc2C(=O)O)C1
InChIInChI=1S/C15H22N2O5S/c1-22-11-12-7-9-17(10-12)23(20,21)16-8-6-13-4-2-3-5-14(13)15(18)19/h2-5,12,16H,6-11H2,1H3,(H,18,19)
InChIKeyIKGLUJUOWJITKR-UHFFFAOYSA-N
XLogP0.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597013
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
3-(hydroxymethyl)-N-(2-methoxyethyl)pyrrolidine-1-sulfonamide
CID 114815642
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
N-[(2-imidazol-1-ylphenyl)methyl]-3-(methoxymethyl)piperidine-1-sulfonamide
CID 131948153
2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-propylaniline
CID 64583155
3-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-1-sulfonamide
CID 106059384
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid (CID 167819952) is 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid is COCC1CCN(S(=O)(=O)NCCc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid?
The InChIKey is IKGLUJUOWJITKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-22-11-12-7-9-17(10-12)23(20,21)16-8-6-13-4-2-3-5-14(13)15(18)19/h2-5,12,16H,6-11H2,1H3,(H,18,19).
What are the key properties of 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid?
2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid has a molecular weight of 342.42 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid is sourced from PubChem (CID 167819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).