3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

C18H18N2O6S — CID 118454102

IUPAC3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(C(=O)O)ccc2CN2CCCC2=O)cn1
InChIInChI=1S/C18H18N2O6S/c1-27(24,25)16-7-6-14(10-19-16)26-15-9-12(18(22)23)4-5-13(15)11-20-8-2-3-17(20)21/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,23)
InChIKeyYCBFTATVBDZSFX-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.10
Rot. Bonds6

About 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 118454102) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID118454102
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(C(=O)O)ccc2CN2CCCC2=O)cn1
InChIInChI=1S/C18H18N2O6S/c1-27(24,25)16-7-6-14(10-19-16)26-15-9-12(18(22)23)4-5-13(15)11-20-8-2-3-17(20)21/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,23)
InChIKeyYCBFTATVBDZSFX-UHFFFAOYSA-N
XLogP2.10
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 118454102) is 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid is CS(=O)(=O)c1ccc(Oc2cc(C(=O)O)ccc2CN2CCCC2=O)cn1.
What is the InChIKey of 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is YCBFTATVBDZSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-27(24,25)16-7-6-14(10-19-16)26-15-9-12(18(22)23)4-5-13(15)11-20-8-2-3-17(20)21/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,23).
What are the key properties of 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 390.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 118454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).