3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid

C17H18N2O4S — CID 124969408

IUPAC3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@@H]1c1cccc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H18N2O4S/c1-24(22,23)19-10-4-9-16(19)15-8-3-7-14(18-15)12-5-2-6-13(11-12)17(20)21/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyJIVCTIMDCXKDNG-MRXNPFEDSA-N
MW346.41 g/mol
LogP2.54
Rot. Bonds4

About 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid

3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 124969408) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
PubChem CID124969408
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@@H]1c1cccc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H18N2O4S/c1-24(22,23)19-10-4-9-16(19)15-8-3-7-14(18-15)12-5-2-6-13(11-12)17(20)21/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyJIVCTIMDCXKDNG-MRXNPFEDSA-N
XLogP2.54
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid (CID 124969408) is 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid is CS(=O)(=O)N1CCC[C@@H]1c1cccc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is JIVCTIMDCXKDNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-24(22,23)19-10-4-9-16(19)15-8-3-7-14(18-15)12-5-2-6-13(11-12)17(20)21/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid?
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 124969408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).