N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide

C24H24N2O4S — CID 59156554

IUPACN-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
SMILESCC1(C)COc2c(-c3ccc[nH]c3=O)cc(/C=C/c3ccc(NS(C)(=O)=O)cc3)cc21
InChIInChI=1S/C24H24N2O4S/c1-24(2)15-30-22-20(19-5-4-12-25-23(19)27)13-17(14-21(22)24)7-6-16-8-10-18(11-9-16)26-31(3,28)29/h4-14,26H,15H2,1-3H3,(H,25,27)/b7-6+
InChIKeyUKPWPLREHNWAER-VOTSOKGWSA-N
MW436.53 g/mol
LogP4.25
Rot. Bonds5

About N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide (PubChem CID 59156554) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
PubChem CID59156554
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
SMILESCC1(C)COc2c(-c3ccc[nH]c3=O)cc(/C=C/c3ccc(NS(C)(=O)=O)cc3)cc21
InChIInChI=1S/C24H24N2O4S/c1-24(2)15-30-22-20(19-5-4-12-25-23(19)27)13-17(14-21(22)24)7-6-16-8-10-18(11-9-16)26-31(3,28)29/h4-14,26H,15H2,1-3H3,(H,25,27)/b7-6+
InChIKeyUKPWPLREHNWAER-VOTSOKGWSA-N
XLogP4.25
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[3-[1-(hydroxymethyl)cyclopropyl]-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286614
N-[4-[2-[2-tert-butyl-6-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 67043845
N-[4-[2-[2-methoxy-3-(2-methoxypropan-2-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286507
N-[4-[2-[2-methoxy-3-(2-methyl-1-oxopropan-2-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 90948855
3-[3-bromo-5-(1-chlorocyclopropyl)-4-methoxyphenyl]-1H-pyridin-2-one;N-[4-[(E)-2-[2-methoxy-3-(1-methoxycyclopropyl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 158225886
2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid
CID 67070177
N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide
CID 67286560
3-(4,4-dimethyl-2-oxo-3H-chromen-8-yl)-1H-pyridin-2-one
CID 46898870
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
(E)-2-[4-(methanesulfonamido)phenyl]ethenesulfonamide
CID 58755395
CID 173016120
CID 173016120

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide (CID 59156554) is N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide is CC1(C)COc2c(-c3ccc[nH]c3=O)cc(/C=C/c3ccc(NS(C)(=O)=O)cc3)cc21.
What is the InChIKey of N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is UKPWPLREHNWAER-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-24(2)15-30-22-20(19-5-4-12-25-23(19)27)13-17(14-21(22)24)7-6-16-8-10-18(11-9-16)26-31(3,28)29/h4-14,26H,15H2,1-3H3,(H,25,27)/b7-6+.
What are the key properties of N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 436.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59156554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).