N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide

C26H27N3O4S — CID 67286492

IUPACN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide
SMILESCOc1c(C=C(C#N)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H27N3O4S/c1-26(2,3)23-15-18(22-7-6-12-28-25(22)30)13-19(24(23)33-4)14-20(16-27)17-8-10-21(11-9-17)29-34(5,31)32/h6-15,29H,1-5H3,(H,28,30)
InChIKeyZMULAEIZIBREOA-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.78
Rot. Bonds6

About N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide (PubChem CID 67286492) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide
PubChem CID67286492
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide
SMILESCOc1c(C=C(C#N)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H27N3O4S/c1-26(2,3)23-15-18(22-7-6-12-28-25(22)30)13-19(24(23)33-4)14-20(16-27)17-8-10-21(11-9-17)29-34(5,31)32/h6-15,29H,1-5H3,(H,28,30)
InChIKeyZMULAEIZIBREOA-UHFFFAOYSA-N
XLogP4.78
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide (CID 67286492) is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide is COc1c(C=C(C#N)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide?
The InChIKey is ZMULAEIZIBREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-26(2,3)23-15-18(22-7-6-12-28-25(22)30)13-19(24(23)33-4)14-20(16-27)17-8-10-21(11-9-17)29-34(5,31)32/h6-15,29H,1-5H3,(H,28,30).
What are the key properties of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide?
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-1-cyanoethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67286492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).