1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine

C23H21F2NO2S — CID 21099519

IUPAC1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(/C=C/c2ccc(F)cc2F)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21F2NO2S/c1-26(2)16-19-14-17(8-10-18-11-12-20(24)15-22(18)25)9-13-23(19)29(27,28)21-6-4-3-5-7-21/h3-15H,16H2,1-2H3/b10-8+
InChIKeyQYFNEEZQKBTSIJ-CSKARUKUSA-N
MW413.49 g/mol
LogP5.03
Rot. Bonds6

About 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine

1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine (PubChem CID 21099519) has the molecular formula C23H21F2NO2S and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine
PubChem CID21099519
Molecular FormulaC23H21F2NO2S
Molecular Weight413.49 g/mol
Exact Mass413.13
IUPAC Name1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(/C=C/c2ccc(F)cc2F)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21F2NO2S/c1-26(2)16-19-14-17(8-10-18-11-12-20(24)15-22(18)25)9-13-23(19)29(27,28)21-6-4-3-5-7-21/h3-15H,16H2,1-2H3/b10-8+
InChIKeyQYFNEEZQKBTSIJ-CSKARUKUSA-N
XLogP5.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine (CID 21099519) is 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(/C=C/c2ccc(F)cc2F)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is QYFNEEZQKBTSIJ-CSKARUKUSA-N. The full InChI is InChI=1S/C23H21F2NO2S/c1-26(2)16-19-14-17(8-10-18-11-12-20(24)15-22(18)25)9-13-23(19)29(27,28)21-6-4-3-5-7-21/h3-15H,16H2,1-2H3/b10-8+.
What are the key properties of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine?
1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 413.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 21099519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).