2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid

C25H26N2O5S — CID 67070177

IUPAC2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid
SMILESCC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2C(=O)O)cc(-c2ccc[nH]c2=O)c1
InChIInChI=1S/C25H26N2O5S/c1-25(2,3)19-13-16(12-18(14-19)21-6-5-11-26-23(21)28)7-8-17-9-10-20(27-33(4,31)32)15-22(17)24(29)30/h5-15,27H,1-4H3,(H,26,28)(H,29,30)/b8-7+
InChIKeyCUUKIWBWPLZIJY-BQYQJAHWSA-N
MW466.56 g/mol
LogP4.58
Rot. Bonds6

About 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid

2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid (PubChem CID 67070177) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid
PubChem CID67070177
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid
SMILESCC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2C(=O)O)cc(-c2ccc[nH]c2=O)c1
InChIInChI=1S/C25H26N2O5S/c1-25(2,3)19-13-16(12-18(14-19)21-6-5-11-26-23(21)28)7-8-17-9-10-20(27-33(4,31)32)15-22(17)24(29)30/h5-15,27H,1-4H3,(H,26,28)(H,29,30)/b8-7+
InChIKeyCUUKIWBWPLZIJY-BQYQJAHWSA-N
XLogP4.58
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-methoxy-3-(2-methyl-1-oxopropan-2-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 90948855
N-[4-[2-[2-methoxy-3-(2-methoxypropan-2-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286507
N-[4-[2-[3-[1-(hydroxymethyl)cyclopropyl]-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286614
N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide
CID 67069968
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67070259
N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 46841025
N-[4-[2-[2-tert-butyl-6-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 67043845
N-[6-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-pyridinyl]methanesulfonamide
CID 67286416
N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide
CID 67286560
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
CID 67287662
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932283
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
CID 67287587

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid?
The IUPAC name of 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid (CID 67070177) is 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid.
What is the SMILES notation for 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid?
The canonical SMILES for 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid is CC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2C(=O)O)cc(-c2ccc[nH]c2=O)c1.
What is the InChIKey of 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid?
The InChIKey is CUUKIWBWPLZIJY-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-25(2,3)19-13-16(12-18(14-19)21-6-5-11-26-23(21)28)7-8-17-9-10-20(27-33(4,31)32)15-22(17)24(29)30/h5-15,27H,1-4H3,(H,26,28)(H,29,30)/b8-7+.
What are the key properties of 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid?
2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 67070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).