6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one

C28H28N2O7S — CID 146222398

IUPAC6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C28H28N2O7S/c1-4-5-9-20-24(25-21(36-2)10-8-11-22(25)37-3)26(32)27(28(33)29-20)38(34,35)19-15-13-18(14-16-19)30-17-7-6-12-23(30)31/h6-8,10-17H,4-5,9H2,1-3H3,(H2,29,32,33)
InChIKeyUQVNEUPKHBEUDA-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.09
Rot. Bonds9

About 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 146222398) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
PubChem CID146222398
Molecular FormulaC28H28N2O7S
Molecular Weight536.61 g/mol
Exact Mass536.16
IUPAC Name6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C28H28N2O7S/c1-4-5-9-20-24(25-21(36-2)10-8-11-22(25)37-3)26(32)27(28(33)29-20)38(34,35)19-15-13-18(14-16-19)30-17-7-6-12-23(30)31/h6-8,10-17H,4-5,9H2,1-3H3,(H2,29,32,33)
InChIKeyUQVNEUPKHBEUDA-UHFFFAOYSA-N
XLogP4.09
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 146222398) is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The InChIKey is UQVNEUPKHBEUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-4-5-9-20-24(25-21(36-2)10-8-11-22(25)37-3)26(32)27(28(33)29-20)38(34,35)19-15-13-18(14-16-19)30-17-7-6-12-23(30)31/h6-8,10-17H,4-5,9H2,1-3H3,(H2,29,32,33).
What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 536.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 146222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).