N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

C24H22ClFN2O4S — CID 67070286

IUPACN-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C1(Cl)CC1
InChIInChI=1S/C24H22ClFN2O4S/c1-32-22-16(6-3-15-4-7-19(8-5-15)28-33(2,30)31)11-17(12-21(22)24(25)9-10-24)20-13-18(26)14-27-23(20)29/h3-8,11-14,28H,9-10H2,1-2H3,(H,27,29)/b6-3+
InChIKeyNLEQVSQLCZGXHG-ZZXKWVIFSA-N
MW488.97 g/mol
LogP4.96
Rot. Bonds7

About N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67070286) has the molecular formula C24H22ClFN2O4S and a molecular weight of 488.97 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID67070286
Molecular FormulaC24H22ClFN2O4S
Molecular Weight488.97 g/mol
Exact Mass488.10
IUPAC NameN-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C1(Cl)CC1
InChIInChI=1S/C24H22ClFN2O4S/c1-32-22-16(6-3-15-4-7-19(8-5-15)28-33(2,30)31)11-17(12-21(22)24(25)9-10-24)20-13-18(26)14-27-23(20)29/h3-8,11-14,28H,9-10H2,1-2H3,(H,27,29)/b6-3+
InChIKeyNLEQVSQLCZGXHG-ZZXKWVIFSA-N
XLogP4.96
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (CID 67070286) is N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C1(Cl)CC1.
What is the InChIKey of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is NLEQVSQLCZGXHG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H22ClFN2O4S/c1-32-22-16(6-3-15-4-7-19(8-5-15)28-33(2,30)31)11-17(12-21(22)24(25)9-10-24)20-13-18(26)14-27-23(20)29/h3-8,11-14,28H,9-10H2,1-2H3,(H,27,29)/b6-3+.
What are the key properties of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 488.97 g/mol, XLogP of 4.96, 7 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-(1-chlorocyclopropyl)-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67070286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).