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

C22H28BrNO4S — CID 67286866

IUPACN-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
SMILESCOCc1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(Br)cc(C(C)(C)C)c1OC
InChIInChI=1S/C22H28BrNO4S/c1-22(2,3)20-13-18(23)11-16(21(20)28-5)8-7-15-9-10-19(24-29(6,25)26)12-17(15)14-27-4/h7-13,24H,14H2,1-6H3/b8-7+
InChIKeyMWSHDVMBWFELSP-BQYQJAHWSA-N
MW482.44 g/mol
LogP5.44
Rot. Bonds7

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

N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide (PubChem CID 67286866) has the molecular formula C22H28BrNO4S and a molecular weight of 482.44 g/mol. Its IUPAC name is N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
PubChem CID67286866
Molecular FormulaC22H28BrNO4S
Molecular Weight482.44 g/mol
Exact Mass481.09
IUPAC NameN-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
SMILESCOCc1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(Br)cc(C(C)(C)C)c1OC
InChIInChI=1S/C22H28BrNO4S/c1-22(2,3)20-13-18(23)11-16(21(20)28-5)8-7-15-9-10-19(24-29(6,25)26)12-17(15)14-27-4/h7-13,24H,14H2,1-6H3/b8-7+
InChIKeyMWSHDVMBWFELSP-BQYQJAHWSA-N
XLogP5.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67280263
N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide
CID 77259945
N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
CID 67286510
N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
CID 72543611
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
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
4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline
CID 88996688
4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine
CID 67070335
N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide
CID 170985002
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
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 72713010

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide (CID 67286866) is N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide is COCc1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(Br)cc(C(C)(C)C)c1OC.
What is the InChIKey of N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The InChIKey is MWSHDVMBWFELSP-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H28BrNO4S/c1-22(2,3)20-13-18(23)11-16(21(20)28-5)8-7-15-9-10-19(24-29(6,25)26)12-17(15)14-27-4/h7-13,24H,14H2,1-6H3/b8-7+.
What are the key properties of N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide has a molecular weight of 482.44 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67286866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).