4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline

C24H25NO5S — CID 162078157

IUPAC4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
SMILESCOc1cc(/C=C\c2ccccc2CS(=O)(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C24H25NO5S/c1-28-22-14-17(15-23(29-2)24(22)30-3)8-9-18-6-4-5-7-19(18)16-31(26,27)21-12-10-20(25)11-13-21/h4-15H,16,25H2,1-3H3/b9-8-
InChIKeyABONHPRUJJGXFP-HJWRWDBZSA-N
MW439.53 g/mol
LogP4.44
Rot. Bonds8

About 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline

4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline (PubChem CID 162078157) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline.

Molecular Properties

Compound Name4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
PubChem CID162078157
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
SMILESCOc1cc(/C=C\c2ccccc2CS(=O)(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C24H25NO5S/c1-28-22-14-17(15-23(29-2)24(22)30-3)8-9-18-6-4-5-7-19(18)16-31(26,27)21-12-10-20(25)11-13-21/h4-15H,16,25H2,1-3H3/b9-8-
InChIKeyABONHPRUJJGXFP-HJWRWDBZSA-N
XLogP4.44
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-2-[2-[(4-chlorophenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 158675985
1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
CID 158675988
5-[(Z)-2-[2-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 162078160
4-[(4-chlorophenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 159528223
1-[(4-methylphenyl)sulfonylmethyl]-2-[(E)-2-phenylethenyl]benzene
CID 10882589
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159313001
4-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 157346582
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 158056126
(E)-3-(4-aminophenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360146
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159050688

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline?
The IUPAC name of 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline (CID 162078157) is 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline.
What is the SMILES notation for 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline?
The canonical SMILES for 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline is COc1cc(/C=C\c2ccccc2CS(=O)(=O)c2ccc(N)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline?
The InChIKey is ABONHPRUJJGXFP-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-28-22-14-17(15-23(29-2)24(22)30-3)8-9-18-6-4-5-7-19(18)16-31(26,27)21-12-10-20(25)11-13-21/h4-15H,16,25H2,1-3H3/b9-8-.
What are the key properties of 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline?
4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline has a molecular weight of 439.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline is sourced from PubChem (CID 162078157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).