N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide

C21H26BrNO3S — CID 77259945

IUPACN-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C=Cc2cc(Br)cc(C(C)(C)C)c2OC)cc1
InChIInChI=1S/C21H26BrNO3S/c1-6-27(24,25)23-18-11-8-15(9-12-18)7-10-16-13-17(22)14-19(20(16)26-5)21(2,3)4/h7-14,23H,6H2,1-5H3
InChIKeySLYOYUWJOISWOU-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.69
Rot. Bonds6

About N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide

N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide (PubChem CID 77259945) has the molecular formula C21H26BrNO3S and a molecular weight of 452.41 g/mol. Its IUPAC name is N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide
PubChem CID77259945
Molecular FormulaC21H26BrNO3S
Molecular Weight452.41 g/mol
Exact Mass451.08
IUPAC NameN-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C=Cc2cc(Br)cc(C(C)(C)C)c2OC)cc1
InChIInChI=1S/C21H26BrNO3S/c1-6-27(24,25)23-18-11-8-15(9-12-18)7-10-16-13-17(22)14-19(20(16)26-5)21(2,3)4/h7-14,23H,6H2,1-5H3
InChIKeySLYOYUWJOISWOU-UHFFFAOYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide
CID 67070180
4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine
CID 67070335
N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67286866
4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline
CID 88996688
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 46841292
CID 67066265
CID 67066265
N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;hydrate
CID 67066554
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67427327
N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 67070065
N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 66833874
1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 59372480
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-methoxy-4-oxo-3H-pyridin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 160904517

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide (CID 77259945) is N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C=Cc2cc(Br)cc(C(C)(C)C)c2OC)cc1.
What is the InChIKey of N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide?
The InChIKey is SLYOYUWJOISWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3S/c1-6-27(24,25)23-18-11-8-15(9-12-18)7-10-16-13-17(22)14-19(20(16)26-5)21(2,3)4/h7-14,23H,6H2,1-5H3.
What are the key properties of N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide?
N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide has a molecular weight of 452.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 77259945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).