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

C31H35N3O4S — CID 139557832

IUPAC6-butyl-5-(N-ethyl-3,5-dimethylanilino)-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)c1N(CC)c1cc(C)cc(C)c1
InChIInChI=1S/C31H35N3O4S/c1-6-8-9-27-28(34(7-2)24-17-20(3)16-21(4)18-24)29(35)30(31(36)33-27)39(37,38)25-12-10-23(11-13-25)26-14-15-32-19-22(26)5/h10-19H,6-9H2,1-5H3,(H2,33,35,36)
InChIKeyGMHJLCWPTFPPNQ-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.40
Rot. Bonds9

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

6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 139557832) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
PubChem CID139557832
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name6-butyl-5-(N-ethyl-3,5-dimethylanilino)-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)c1N(CC)c1cc(C)cc(C)c1
InChIInChI=1S/C31H35N3O4S/c1-6-8-9-27-28(34(7-2)24-17-20(3)16-21(4)18-24)29(35)30(31(36)33-27)39(37,38)25-12-10-23(11-13-25)26-14-15-32-19-22(26)5/h10-19H,6-9H2,1-5H3,(H2,33,35,36)
InChIKeyGMHJLCWPTFPPNQ-UHFFFAOYSA-N
XLogP6.40
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-5-(2-phenylpiperidin-1-yl)-1H-pyridin-2-one
CID 139557820
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,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557738
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-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292746
6-butyl-5-(N-ethylanilino)-4-hydroxy-3-[4-[2-(methoxymethyl)phenyl]phenyl]sulfinyl-1H-pyridin-2-one
CID 155052626
2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde
CID 155052467
N-(6-butyl-2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)acetamide
CID 20514941
6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
CID 155052557

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 139557832) is 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-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)c1N(CC)c1cc(C)cc(C)c1.
What is the InChIKey of 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The InChIKey is GMHJLCWPTFPPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-6-8-9-27-28(34(7-2)24-17-20(3)16-21(4)18-24)29(35)30(31(36)33-27)39(37,38)25-12-10-23(11-13-25)26-14-15-32-19-22(26)5/h10-19H,6-9H2,1-5H3,(H2,33,35,36).
What are the key properties of 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 545.71 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 139557832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).