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

C23H26N4O4S — CID 46841586

IUPACN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncn[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)19-13-17(20-22(28)26-25-14-24-20)12-16(21(19)31-4)9-6-15-7-10-18(11-8-15)27-32(5,29)30/h6-14,27H,1-5H3,(H,26,28)/b9-6+
InChIKeyXAICPAJWJNBPFA-RMKNXTFCSA-N
MW454.55 g/mol
LogP3.68
Rot. Bonds6

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

N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 46841586) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID46841586
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncn[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)19-13-17(20-22(28)26-25-14-24-20)12-16(21(19)31-4)9-6-15-7-10-18(11-8-15)27-32(5,29)30/h6-14,27H,1-5H3,(H,26,28)/b9-6+
InChIKeyXAICPAJWJNBPFA-RMKNXTFCSA-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

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-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 46841586) is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-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-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncn[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-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is XAICPAJWJNBPFA-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2,3)19-13-17(20-22(28)26-25-14-24-20)12-16(21(19)31-4)9-6-15-7-10-18(11-8-15)27-32(5,29)30/h6-14,27H,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-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]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-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-1,2,4-triazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46841586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).