4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline

C21H23NO2S — CID 54297094

IUPAC4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline
SMILESC=CCN(CC=C)c1ccc(C=Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H23NO2S/c1-4-16-22(17-5-2)20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)25(3,23)24/h4-15H,1-2,16-17H2,3H3
InChIKeySBNULKJKRAMQOK-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.44
Rot. Bonds8

About 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline

4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline (PubChem CID 54297094) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline.

Molecular Properties

Compound Name4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline
PubChem CID54297094
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline
SMILESC=CCN(CC=C)c1ccc(C=Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H23NO2S/c1-4-16-22(17-5-2)20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)25(3,23)24/h4-15H,1-2,16-17H2,3H3
InChIKeySBNULKJKRAMQOK-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
4-[(E)-prop-1-enyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 167259008
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
(E)-2-(4-methylsulfonylphenyl)ethenesulfonamide
CID 43532219
3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]thiophene
CID 52949357
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
4-[4-[bis(prop-2-enyl)amino]phenyl]sulfanyl-N,N-bis(prop-2-enyl)aniline
CID 139763508
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
4-[pentyl(prop-2-enyl)amino]benzaldehyde
CID 88509633
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
4-[bis(prop-2-enyl)amino]benzonitrile
CID 15882264

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline?
The IUPAC name of 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline (CID 54297094) is 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline.
What is the SMILES notation for 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline?
The canonical SMILES for 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline is C=CCN(CC=C)c1ccc(C=Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline?
The InChIKey is SBNULKJKRAMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-4-16-22(17-5-2)20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)25(3,23)24/h4-15H,1-2,16-17H2,3H3.
What are the key properties of 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline?
4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline has a molecular weight of 353.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline is sourced from PubChem (CID 54297094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).