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

C29H30N2O6S — CID 145419550

IUPAC6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H30N2O6S/c1-5-6-8-22-25(26-23(36-3)9-7-10-24(26)37-4)27(32)28(29(33)31-22)38(34,35)20-13-11-19(12-14-20)21-15-16-30-17-18(21)2/h7,9-17H,5-6,8H2,1-4H3,(H2,31,32,33)
InChIKeyQPOOGLDKJWMVCE-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.31
Rot. Bonds9

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

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 145419550) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
PubChem CID145419550
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Name6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H30N2O6S/c1-5-6-8-22-25(26-23(36-3)9-7-10-24(26)37-4)27(32)28(29(33)31-22)38(34,35)20-13-11-19(12-14-20)21-15-16-30-17-18(21)2/h7,9-17H,5-6,8H2,1-4H3,(H2,31,32,33)
InChIKeyQPOOGLDKJWMVCE-UHFFFAOYSA-N
XLogP5.31
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 145419550) is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The InChIKey is QPOOGLDKJWMVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-5-6-8-22-25(26-23(36-3)9-7-10-24(26)37-4)27(32)28(29(33)31-22)38(34,35)20-13-11-19(12-14-20)21-15-16-30-17-18(21)2/h7,9-17H,5-6,8H2,1-4H3,(H2,31,32,33).
What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 534.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 145419550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).