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

C25H28N2O4S — CID 44601452

IUPACN-[4-[(E)-2-[3-tert-butyl-2-methoxy-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)cc1C(C)(C)C
InChIInChI=1S/C25H28N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-16,27H,1-5H3,(H,26,28)/b11-8+
InChIKeyIRVBXJQSVGDYQB-DHZHZOJOSA-N
MW452.58 g/mol
LogP4.89
Rot. Bonds6

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

N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 44601452) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID44601452
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-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)cc1C(C)(C)C
InChIInChI=1S/C25H28N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-16,27H,1-5H3,(H,26,28)/b11-8+
InChIKeyIRVBXJQSVGDYQB-DHZHZOJOSA-N
XLogP4.89
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 44601452) is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-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)cc1C(C)(C)C.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is IRVBXJQSVGDYQB-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-16,27H,1-5H3,(H,26,28)/b11-8+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 4.89, 6 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-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44601452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).