N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide

C25H26N2O5S — CID 67070061

IUPACN-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-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(C)COC1
InChIInChI=1S/C25H26N2O5S/c1-25(15-32-16-25)22-14-19(21-5-4-12-26-24(21)28)13-18(23(22)31-2)9-6-17-7-10-20(11-8-17)27-33(3,29)30/h4-14,27H,15-16H2,1-3H3,(H,26,28)/b9-6+
InChIKeyIECMFDJLSHKDRR-RMKNXTFCSA-N
MW466.56 g/mol
LogP3.88
Rot. Bonds7

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

N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67070061) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID67070061
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC NameN-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-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(C)COC1
InChIInChI=1S/C25H26N2O5S/c1-25(15-32-16-25)22-14-19(21-5-4-12-26-24(21)28)13-18(23(22)31-2)9-6-17-7-10-20(11-8-17)27-33(3,29)30/h4-14,27H,15-16H2,1-3H3,(H,26,28)/b9-6+
InChIKeyIECMFDJLSHKDRR-RMKNXTFCSA-N
XLogP3.88
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 67070061) is N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-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(C)COC1.
What is the InChIKey of N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is IECMFDJLSHKDRR-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-25(15-32-16-25)22-14-19(21-5-4-12-26-24(21)28)13-18(23(22)31-2)9-6-17-7-10-20(11-8-17)27-33(3,29)30/h4-14,27H,15-16H2,1-3H3,(H,26,28)/b9-6+.
What are the key properties of N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[2-methoxy-3-(3-methyloxetan-3-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67070061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).