4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid

C17H18N2O4S — CID 110096594

IUPAC4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC1c1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C17H18N2O4S/c1-24(22,23)19-10-2-3-16(19)15-9-8-14(11-18-15)12-4-6-13(7-5-12)17(20)21/h4-9,11,16H,2-3,10H2,1H3,(H,20,21)
InChIKeyZIBZROYEWXBALT-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.54
Rot. Bonds4

About 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid

4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid (PubChem CID 110096594) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
PubChem CID110096594
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC1c1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C17H18N2O4S/c1-24(22,23)19-10-2-3-16(19)15-9-8-14(11-18-15)12-4-6-13(7-5-12)17(20)21/h4-9,11,16H,2-3,10H2,1H3,(H,20,21)
InChIKeyZIBZROYEWXBALT-UHFFFAOYSA-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 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid (CID 110096594) is 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid is CS(=O)(=O)N1CCCC1c1ccc(-c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid?
The InChIKey is ZIBZROYEWXBALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-24(22,23)19-10-2-3-16(19)15-9-8-14(11-18-15)12-4-6-13(7-5-12)17(20)21/h4-9,11,16H,2-3,10H2,1H3,(H,20,21).
What are the key properties of 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid?
4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-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 4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 110096594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).