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

C28H27ClFN3O4S — CID 139576630

IUPAC6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(O)c1N(C)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClFN3O4S/c1-4-5-9-23-24(33(3)20-8-6-7-19(29)16-20)25(34)26(28(35)32-23)38(36,37)21-12-10-18(11-13-21)22-14-15-31-27(30)17(22)2/h6-8,10-16H,4-5,9H2,1-3H3,(H2,32,34,35)
InChIKeyYSAKAJBJRNIXLG-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.19
Rot. Bonds8

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

6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one (PubChem CID 139576630) has the molecular formula C28H27ClFN3O4S and a molecular weight of 556.06 g/mol. Its IUPAC name is 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
PubChem CID139576630
Molecular FormulaC28H27ClFN3O4S
Molecular Weight556.06 g/mol
Exact Mass555.14
IUPAC Name6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(O)c1N(C)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClFN3O4S/c1-4-5-9-23-24(33(3)20-8-6-7-19(29)16-20)25(34)26(28(35)32-23)38(36,37)21-12-10-18(11-13-21)22-14-15-31-27(30)17(22)2/h6-8,10-16H,4-5,9H2,1-3H3,(H2,32,34,35)
InChIKeyYSAKAJBJRNIXLG-UHFFFAOYSA-N
XLogP6.19
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one
CID 139557817
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-(N-ethyl-3,5-dimethylanilino)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557832
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-3-[4-(5-chloro-2H-pyridin-1-yl)phenyl]sulfonyl-4-hydroxy-5-(N-methylanilino)-1H-pyridin-2-one
CID 174964048
6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one
CID 155052465
3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
CID 138697584
4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile
CID 138697759
6-butyl-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-5-(2-phenylpiperidin-1-yl)-1H-pyridin-2-one
CID 139557820
2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one
CID 138697834
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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
The IUPAC name of 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) is 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(O)c1N(C)c1cccc(Cl)c1.
What is the InChIKey of 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
The InChIKey is YSAKAJBJRNIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4S/c1-4-5-9-23-24(33(3)20-8-6-7-19(29)16-20)25(34)26(28(35)32-23)38(36,37)21-12-10-18(11-13-21)22-14-15-31-27(30)17(22)2/h6-8,10-16H,4-5,9H2,1-3H3,(H2,32,34,35).
What are the key properties of 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one has a molecular weight of 556.06 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 139576630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).