2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid

C22H22N2O5S — CID 15546760

IUPAC2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(Cc2ccccc2)c(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)O
InChIInChI=1S/C22H22N2O5S/c1-16-12-19(13-17-8-4-2-5-9-17)21(22(27)24(16)14-20(25)26)23-30(28,29)15-18-10-6-3-7-11-18/h2-12,23H,13-15H2,1H3,(H,25,26)
InChIKeyYQFAWHYVTJHGAW-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.77
Rot. Bonds8

About 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid

2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid (PubChem CID 15546760) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid
PubChem CID15546760
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(Cc2ccccc2)c(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)O
InChIInChI=1S/C22H22N2O5S/c1-16-12-19(13-17-8-4-2-5-9-17)21(22(27)24(16)14-20(25)26)23-30(28,29)15-18-10-6-3-7-11-18/h2-12,23H,13-15H2,1H3,(H,25,26)
InChIKeyYQFAWHYVTJHGAW-UHFFFAOYSA-N
XLogP2.77
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid (CID 15546760) is 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid is Cc1cc(Cc2ccccc2)c(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is YQFAWHYVTJHGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-16-12-19(13-17-8-4-2-5-9-17)21(22(27)24(16)14-20(25)26)23-30(28,29)15-18-10-6-3-7-11-18/h2-12,23H,13-15H2,1H3,(H,25,26).
What are the key properties of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid?
2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 426.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 15546760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).