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

C40H39BrClN3O7S — CID 158225886

IUPAC3-[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
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(OC)CC1.COc1c(Br)cc(-c2ccc[nH]c2=O)cc1C1(Cl)CC1
InChIInChI=1S/C25H26N2O5S.C15H13BrClNO2/c1-31-23-18(9-6-17-7-10-20(11-8-17)27-33(3,29)30)15-19(21-5-4-14-26-24(21)28)16-22(23)25(32-2)12-13-25;1-20-13-11(15(17)4-5-15)7-9(8-12(13)16)10-3-2-6-18-14(10)19/h4-11,14-16,27H,12-13H2,1-3H3,(H,26,28);2-3,6-8H,4-5H2,1H3,(H,18,19)/b9-6+;
InChIKeyGDUHWSPSRDAYSI-MLBSPLJJSA-N
MW821.19 g/mol
LogP8.27
Rot. Bonds11

About 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

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 (PubChem CID 158225886) has the molecular formula C40H39BrClN3O7S and a molecular weight of 821.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158225886
Molecular FormulaC40H39BrClN3O7S
Molecular Weight821.19 g/mol
Exact Mass819.14
IUPAC Name3-[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
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(OC)CC1.COc1c(Br)cc(-c2ccc[nH]c2=O)cc1C1(Cl)CC1
InChIInChI=1S/C25H26N2O5S.C15H13BrClNO2/c1-31-23-18(9-6-17-7-10-20(11-8-17)27-33(3,29)30)15-19(21-5-4-14-26-24(21)28)16-22(23)25(32-2)12-13-25;1-20-13-11(15(17)4-5-15)7-9(8-12(13)16)10-3-2-6-18-14(10)19/h4-11,14-16,27H,12-13H2,1-3H3,(H,26,28);2-3,6-8H,4-5H2,1H3,(H,18,19)/b9-6+;
InChIKeyGDUHWSPSRDAYSI-MLBSPLJJSA-N
XLogP8.27
TPSA139.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.19
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-[2-[3-[1-(hydroxymethyl)cyclopropyl]-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286614
N-[6-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-pyridinyl]methanesulfonamide
CID 67286416
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 46841292
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67070259
N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 67070065
N-[4-[(E)-2-[3,3-dimethyl-7-(2-oxo-1H-pyridin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
CID 59156554
N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide
CID 67069968
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67427327
N-[4-[2-[2-tert-butyl-6-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 67043845
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide
CID 67286492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(OC)CC1.COc1c(Br)cc(-c2ccc[nH]c2=O)cc1C1(Cl)CC1.
What is the InChIKey of 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?
The InChIKey is GDUHWSPSRDAYSI-MLBSPLJJSA-N. The full InChI is InChI=1S/C25H26N2O5S.C15H13BrClNO2/c1-31-23-18(9-6-17-7-10-20(11-8-17)27-33(3,29)30)15-19(21-5-4-14-26-24(21)28)16-22(23)25(32-2)12-13-25;1-20-13-11(15(17)4-5-15)7-9(8-12(13)16)10-3-2-6-18-14(10)19/h4-11,14-16,27H,12-13H2,1-3H3,(H,26,28);2-3,6-8H,4-5H2,1H3,(H,18,19)/b9-6+;.
What are the key properties of 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?
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 has a molecular weight of 821.19 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158225886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).