N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide

C24H26N2O4S — CID 58194937

IUPACN-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)c(O)c(C2=CC=CCC2=O)n1
InChIInChI=1S/C24H26N2O4S/c1-24(2,3)21-15-17(23(28)22(25-21)19-7-5-6-8-20(19)27)12-9-16-10-13-18(14-11-16)26-31(4,29)30/h5-7,9-15,26,28H,8H2,1-4H3/b12-9+
InChIKeyYOGOGFBYQLIAKY-FMIVXFBMSA-N
MW438.55 g/mol
LogP4.54
Rot. Bonds5

About N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 58194937) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
PubChem CID58194937
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)c(O)c(C2=CC=CCC2=O)n1
InChIInChI=1S/C24H26N2O4S/c1-24(2,3)21-15-17(23(28)22(25-21)19-7-5-6-8-20(19)27)12-9-16-10-13-18(14-11-16)26-31(4,29)30/h5-7,9-15,26,28H,8H2,1-4H3/b12-9+
InChIKeyYOGOGFBYQLIAKY-FMIVXFBMSA-N
XLogP4.54
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[2-tert-butyl-6-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 67043845
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-methoxy-4-oxo-3H-pyridin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 160904517
N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide
CID 58536684
CID 173016120
CID 173016120
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553
N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 46841025
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67427327
N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 66833874
N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide
CID 67127406
CID 67066265
CID 67066265
N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide
CID 58039160
N-[4-[(E)-2-[3-tert-butyl-2-chloro-5-(2,4-dioxopyrimidin-1-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 25234726

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide (CID 58194937) is N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide is CC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)c(O)c(C2=CC=CCC2=O)n1.
What is the InChIKey of N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is YOGOGFBYQLIAKY-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-24(2,3)21-15-17(23(28)22(25-21)19-7-5-6-8-20(19)27)12-9-16-10-13-18(14-11-16)26-31(4,29)30/h5-7,9-15,26,28H,8H2,1-4H3/b12-9+.
What are the key properties of N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58194937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).