4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid

C18H20N2O4S — CID 124939693

IUPAC4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CC[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)C1
InChIInChI=1S/C18H20N2O4S/c1-25(23,24)20-9-8-14(12-20)10-13-2-7-17(19-11-13)15-3-5-16(6-4-15)18(21)22/h2-7,11,14H,8-10,12H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyABFDOSFAQUJTDK-CQSZACIVSA-N
MW360.44 g/mol
LogP2.27
Rot. Bonds5

About 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid

4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 124939693) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID124939693
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CC[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)C1
InChIInChI=1S/C18H20N2O4S/c1-25(23,24)20-9-8-14(12-20)10-13-2-7-17(19-11-13)15-3-5-16(6-4-15)18(21)22/h2-7,11,14H,8-10,12H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyABFDOSFAQUJTDK-CQSZACIVSA-N
XLogP2.27
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 124939693) is 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid is CS(=O)(=O)N1CC[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)C1.
What is the InChIKey of 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is ABFDOSFAQUJTDK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25(23,24)20-9-8-14(12-20)10-13-2-7-17(19-11-13)15-3-5-16(6-4-15)18(21)22/h2-7,11,14H,8-10,12H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 124939693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).