6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one

C27H28ClN3O4S — CID 174964048

IUPAC6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(N3C=C(Cl)C=CC3)cc2)c(O)c1N(C)c1ccccc1
InChIInChI=1S/C27H28ClN3O4S/c1-3-4-12-23-24(30(2)20-10-6-5-7-11-20)25(32)26(27(33)29-23)36(34,35)22-15-13-21(14-16-22)31-17-8-9-19(28)18-31/h5-11,13-16,18H,3-4,12,17H2,1-2H3,(H2,29,32,33)
InChIKeyNASHSJBQNBWBAI-UHFFFAOYSA-N
MW526.06 g/mol
LogP5.48
Rot. Bonds8

About 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one

6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one (PubChem CID 174964048) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one
PubChem CID174964048
Molecular FormulaC27H28ClN3O4S
Molecular Weight526.06 g/mol
Exact Mass525.15
IUPAC Name6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(N3C=C(Cl)C=CC3)cc2)c(O)c1N(C)c1ccccc1
InChIInChI=1S/C27H28ClN3O4S/c1-3-4-12-23-24(30(2)20-10-6-5-7-11-20)25(32)26(27(33)29-23)36(34,35)22-15-13-21(14-16-22)31-17-8-9-19(28)18-31/h5-11,13-16,18H,3-4,12,17H2,1-2H3,(H2,29,32,33)
InChIKeyNASHSJBQNBWBAI-UHFFFAOYSA-N
XLogP5.48
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.06
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557887
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
3-(benzenesulfonyl)-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 146222359
6-butyl-5-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557832
6-butyl-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-5-(2-phenylpiperidin-1-yl)-1H-pyridin-2-one
CID 139557820
4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one
CID 90914504
6-butyl-5-(N-ethylanilino)-4-hydroxy-3-[4-[2-(methoxymethyl)phenyl]phenyl]sulfinyl-1H-pyridin-2-one
CID 155052626
2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide
CID 139557762
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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one?
The IUPAC name of 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one (CID 174964048) is 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(N3C=C(Cl)C=CC3)cc2)c(O)c1N(C)c1ccccc1.
What is the InChIKey of 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one?
The InChIKey is NASHSJBQNBWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-3-4-12-23-24(30(2)20-10-6-5-7-11-20)25(32)26(27(33)29-23)36(34,35)22-15-13-21(14-16-22)31-17-8-9-19(28)18-31/h5-11,13-16,18H,3-4,12,17H2,1-2H3,(H2,29,32,33).
What are the key properties of 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one?
6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one has a molecular weight of 526.06 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one is sourced from PubChem (CID 174964048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).