4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid

C19H22N2O4S — CID 110120379

IUPAC4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(Cc2cccnc2-c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)21-11-8-14(9-12-21)13-17-3-2-10-20-18(17)15-4-6-16(7-5-15)19(22)23/h2-7,10,14H,8-9,11-13H2,1H3,(H,22,23)
InChIKeyGMZDJFPBEZCWGQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.66
Rot. Bonds5

About 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid

4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 110120379) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID110120379
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(Cc2cccnc2-c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)21-11-8-14(9-12-21)13-17-3-2-10-20-18(17)15-4-6-16(7-5-15)19(22)23/h2-7,10,14H,8-9,11-13H2,1H3,(H,22,23)
InChIKeyGMZDJFPBEZCWGQ-UHFFFAOYSA-N
XLogP2.66
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid (CID 110120379) is 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid is CS(=O)(=O)N1CCC(Cc2cccnc2-c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is GMZDJFPBEZCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26(24,25)21-11-8-14(9-12-21)13-17-3-2-10-20-18(17)15-4-6-16(7-5-15)19(22)23/h2-7,10,14H,8-9,11-13H2,1H3,(H,22,23).
What are the key properties of 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid?
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110120379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).