1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene

C17H17NO6S — CID 54578534

IUPAC1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
SMILESCOc1ccccc1/C=C/S(=O)(=O)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17NO6S/c1-23-16-6-4-3-5-14(16)9-10-25(21,22)12-13-7-8-17(24-2)15(11-13)18(19)20/h3-11H,12H2,1-2H3/b10-9+
InChIKeyGQEMZDHUXMOFPS-MDZDMXLPSA-N
MW363.39 g/mol
LogP3.20
Rot. Bonds7

About 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene

1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene (PubChem CID 54578534) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
PubChem CID54578534
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
SMILESCOc1ccccc1/C=C/S(=O)(=O)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17NO6S/c1-23-16-6-4-3-5-14(16)9-10-25(21,22)12-13-7-8-17(24-2)15(11-13)18(19)20/h3-11H,12H2,1-2H3/b10-9+
InChIKeyGQEMZDHUXMOFPS-MDZDMXLPSA-N
XLogP3.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline
CID 11486204
(E)-2,4,6-Trimethoxystyryl 4-Methoxy-3-Nitrobenzyl sulfone
CID 11502726
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
CID 11996431
2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
CID 54576581
5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578764
5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578765
5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578766
1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene
CID 22065329
2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
CID 54576582
1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene
CID 54578306
2-methoxy-5-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578535
2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578537

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
The IUPAC name of 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene (CID 54578534) is 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene.
What is the SMILES notation for 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
The canonical SMILES for 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene is COc1ccccc1/C=C/S(=O)(=O)Cc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
The InChIKey is GQEMZDHUXMOFPS-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-16-6-4-3-5-14(16)9-10-25(21,22)12-13-7-8-17(24-2)15(11-13)18(19)20/h3-11H,12H2,1-2H3/b10-9+.
What are the key properties of 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene has a molecular weight of 363.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene is sourced from PubChem (CID 54578534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).