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

C23H26N4O4S — CID 67070128

IUPACN-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)nn2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)19-14-16(18-7-6-12-24-22(18)28)13-15(21(19)31-4)8-9-17-10-11-20(26-25-17)27-32(5,29)30/h6-14H,1-5H3,(H,24,28)(H,26,27)/b9-8+
InChIKeyPHUPRSPTOFHZNH-CMDGGOBGSA-N
MW454.55 g/mol
LogP3.68
Rot. Bonds6

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

N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide (PubChem CID 67070128) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide
PubChem CID67070128
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)nn2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)19-14-16(18-7-6-12-24-22(18)28)13-15(21(19)31-4)8-9-17-10-11-20(26-25-17)27-32(5,29)30/h6-14H,1-5H3,(H,24,28)(H,26,27)/b9-8+
InChIKeyPHUPRSPTOFHZNH-CMDGGOBGSA-N
XLogP3.68
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide (CID 67070128) is N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)nn2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
The InChIKey is PHUPRSPTOFHZNH-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2,3)19-14-16(18-7-6-12-24-22(18)28)13-15(21(19)31-4)8-9-17-10-11-20(26-25-17)27-32(5,29)30/h6-14H,1-5H3,(H,24,28)(H,26,27)/b9-8+.
What are the key properties of N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]pyridazin-3-yl]methanesulfonamide is sourced from PubChem (CID 67070128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).