4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol

C18H21NO6S — CID 54578995

IUPAC4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(O)cc2OC)cc1N
InChIInChI=1S/C18H21NO6S/c1-23-16-5-4-12(8-15(16)19)11-26(21,22)7-6-14-17(24-2)9-13(20)10-18(14)25-3/h4-10,20H,11,19H2,1-3H3/b7-6+
InChIKeyZZZMKDZTYGGEED-VOTSOKGWSA-N
MW379.43 g/mol
LogP2.59
Rot. Bonds7

About 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol

4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol (PubChem CID 54578995) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol
PubChem CID54578995
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(O)cc2OC)cc1N
InChIInChI=1S/C18H21NO6S/c1-23-16-5-4-12(8-15(16)19)11-26(21,22)7-6-14-17(24-2)9-13(20)10-18(14)25-3/h4-10,20H,11,19H2,1-3H3/b7-6+
InChIKeyZZZMKDZTYGGEED-VOTSOKGWSA-N
XLogP2.59
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Rigosertib
CID 6918736
(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline
CID 11486204
(E)-N-(3-Amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 10309597
N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetamide
CID 10025975
N-(2-Methoxy-5-((((1E)-2-(2,4,6-imethoxyphenyl)ethenyl)sulfonyl)methyl)phenyl)-L-alanine
CID 10322251
2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 11374107
(E)-2,4,6-Trimethoxystyryl 4-Methoxy-3-Nitrobenzyl sulfone
CID 11502726
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid
CID 11518599
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline
CID 11996140
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
CID 11996431
(E)-N-(4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 71745324
3-[(Z)-2-(3-amino-4-methoxyphenyl)ethenyl]-5-methoxyphenol;hydrochloride
CID 25050186

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol?
The IUPAC name of 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol (CID 54578995) is 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol?
The canonical SMILES for 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol is COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(O)cc2OC)cc1N.
What is the InChIKey of 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol?
The InChIKey is ZZZMKDZTYGGEED-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-23-16-5-4-12(8-15(16)19)11-26(21,22)7-6-14-17(24-2)9-13(20)10-18(14)25-3/h4-10,20H,11,19H2,1-3H3/b7-6+.
What are the key properties of 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol?
4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol has a molecular weight of 379.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 54578995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).