2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline

C16H14F3NO3S — CID 54576582

IUPAC2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2cc(F)c(F)cc2F)cc1N
InChIInChI=1S/C16H14F3NO3S/c1-23-16-3-2-10(6-15(16)20)9-24(21,22)5-4-11-7-13(18)14(19)8-12(11)17/h2-8H,9,20H2,1H3/b5-4+
InChIKeyCYEMQFVCEZPYDH-SNAWJCMRSA-N
MW357.35 g/mol
LogP3.28
Rot. Bonds5

About 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline

2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline (PubChem CID 54576582) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
PubChem CID54576582
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2cc(F)c(F)cc2F)cc1N
InChIInChI=1S/C16H14F3NO3S/c1-23-16-3-2-10(6-15(16)20)9-24(21,22)5-4-11-7-13(18)14(19)8-12(11)17/h2-8H,9,20H2,1H3/b5-4+
InChIKeyCYEMQFVCEZPYDH-SNAWJCMRSA-N
XLogP3.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline
CID 11486204
2-Methoxy-5-(trifluoromethyl)aniline
CID 600637
Ethenesulfonamide, 2-phenyl-N-(2-methoxyphenyl)-
CID 786405
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
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 2554278
(E)-N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)ethenesulfonamide
CID 9967624
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
2-methoxy-5-[[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578992

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline (CID 54576582) is 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline is COc1ccc(CS(=O)(=O)/C=C/c2cc(F)c(F)cc2F)cc1N.
What is the InChIKey of 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
The InChIKey is CYEMQFVCEZPYDH-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-23-16-3-2-10(6-15(16)20)9-24(21,22)5-4-11-7-13(18)14(19)8-12(11)17/h2-8H,9,20H2,1H3/b5-4+.
What are the key properties of 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline has a molecular weight of 357.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(E)-2-(2,4,5-trifluorophenyl)ethenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 54576582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).