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

C29H31N3O5S — CID 139557738

IUPAC6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3cc(C)ccc3=O)cc2)c(O)c1N(C)c1ccc(C)cc1
InChIInChI=1S/C29H31N3O5S/c1-5-6-7-24-26(31(4)21-11-8-19(2)9-12-21)27(34)28(29(35)30-24)38(36,37)23-15-13-22(14-16-23)32-18-20(3)10-17-25(32)33/h8-18H,5-7H2,1-4H3,(H2,30,34,35)
InChIKeyVPJKGHRPQHWMKE-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.79
Rot. Bonds8

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

6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 139557738) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
PubChem CID139557738
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3cc(C)ccc3=O)cc2)c(O)c1N(C)c1ccc(C)cc1
InChIInChI=1S/C29H31N3O5S/c1-5-6-7-24-26(31(4)21-11-8-19(2)9-12-21)27(34)28(29(35)30-24)38(36,37)23-15-13-22(14-16-23)32-18-20(3)10-17-25(32)33/h8-18H,5-7H2,1-4H3,(H2,30,34,35)
InChIKeyVPJKGHRPQHWMKE-UHFFFAOYSA-N
XLogP4.79
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557887
6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
CID 139576630
6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one
CID 139557817
3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile
CID 139576902
6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557832
3-(benzenesulfonyl)-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 146222359
1-(4-hydroxyphenyl)-5-methylpyridin-2-one;hydrofluoride
CID 159420697
6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one
CID 139557823
6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one
CID 155052542
2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
CID 138697857
6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one
CID 155052465
6-butyl-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-5-(2-phenylpiperidin-1-yl)-1H-pyridin-2-one
CID 139557820

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 139557738) is 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3cc(C)ccc3=O)cc2)c(O)c1N(C)c1ccc(C)cc1.
What is the InChIKey of 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The InChIKey is VPJKGHRPQHWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-5-6-7-24-26(31(4)21-11-8-19(2)9-12-21)27(34)28(29(35)30-24)38(36,37)23-15-13-22(14-16-23)32-18-20(3)10-17-25(32)33/h8-18H,5-7H2,1-4H3,(H2,30,34,35).
What are the key properties of 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 533.65 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 139557738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).