N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide

C24H27N3O4S — CID 46220530

IUPACN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+
InChIKeyUDTIOWUJACSSAD-RMKNXTFCSA-N
MW453.56 g/mol
LogP4.28
Rot. Bonds6

About N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 46220530) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID46220530
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+
InChIKeyUDTIOWUJACSSAD-RMKNXTFCSA-N
XLogP4.28
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.28
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-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 46220530) is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is UDTIOWUJACSSAD-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46220530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).