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

C26H30N2O4S — CID 67070208

IUPACN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(C)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H30N2O4S/c1-17-13-22(25(29)27-16-17)20-14-19(24(32-5)23(15-20)26(2,3)4)10-7-18-8-11-21(12-9-18)28-33(6,30)31/h7-16,28H,1-6H3,(H,27,29)/b10-7+
InChIKeySPKNRTZABWHHKN-JXMROGBWSA-N
MW466.60 g/mol
LogP5.20
Rot. Bonds6

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

N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67070208) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID67070208
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(C)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H30N2O4S/c1-17-13-22(25(29)27-16-17)20-14-19(24(32-5)23(15-20)26(2,3)4)10-7-18-8-11-21(12-9-18)28-33(6,30)31/h7-16,28H,1-6H3,(H,27,29)/b10-7+
InChIKeySPKNRTZABWHHKN-JXMROGBWSA-N
XLogP5.20
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.20
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-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 67070208) is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-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-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(C)c[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is SPKNRTZABWHHKN-JXMROGBWSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-17-13-22(25(29)27-16-17)20-14-19(24(32-5)23(15-20)26(2,3)4)10-7-18-8-11-21(12-9-18)28-33(6,30)31/h7-16,28H,1-6H3,(H,27,29)/b10-7+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 466.60 g/mol, XLogP of 5.20, 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-(5-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67070208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).