2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline

C18H20FNO5S — CID 54576580

IUPAC2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(F)c(N)c2)c(OC)c1
InChIInChI=1S/C18H20FNO5S/c1-23-13-9-17(24-2)14(18(10-13)25-3)6-7-26(21,22)11-12-4-5-15(19)16(20)8-12/h4-10H,11,20H2,1-3H3/b7-6+
InChIKeyCSLUSENRGYTRDJ-VOTSOKGWSA-N
MW381.43 g/mol
LogP3.02
Rot. Bonds7

About 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline

2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline (PubChem CID 54576580) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
PubChem CID54576580
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(F)c(N)c2)c(OC)c1
InChIInChI=1S/C18H20FNO5S/c1-23-13-9-17(24-2)14(18(10-13)25-3)6-7-26(21,22)11-12-4-5-15(19)16(20)8-12/h4-10H,11,20H2,1-3H3/b7-6+
InChIKeyCSLUSENRGYTRDJ-VOTSOKGWSA-N
XLogP3.02
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
2,4-Dimethoxy-4''-amino-trans-stilbene
CID 49799655
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-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
2,4-Dimethoxy-3''-amino-trans-stilbene
CID 49799639
(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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline (CID 54576580) is 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(F)c(N)c2)c(OC)c1.
What is the InChIKey of 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The InChIKey is CSLUSENRGYTRDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-23-13-9-17(24-2)14(18(10-13)25-3)6-7-26(21,22)11-12-4-5-15(19)16(20)8-12/h4-10H,11,20H2,1-3H3/b7-6+.
What are the key properties of 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline has a molecular weight of 381.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 54576580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).