4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline

C23H23F3N2O2S — CID 57113925

IUPAC4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
SMILESCCN(CCc1ccccc1)c1ccccc1S(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O2S/c1-2-28(15-14-17-8-4-3-5-9-17)21-10-6-7-11-22(21)31(29,30)18-12-13-20(27)19(16-18)23(24,25)26/h3-13,16H,2,14-15,27H2,1H3
InChIKeyMZOATKZHJUPZHV-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.19
Rot. Bonds7

About 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline

4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline (PubChem CID 57113925) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
PubChem CID57113925
Molecular FormulaC23H23F3N2O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
SMILESCCN(CCc1ccccc1)c1ccccc1S(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O2S/c1-2-28(15-14-17-8-4-3-5-9-17)21-10-6-7-11-22(21)31(29,30)18-12-13-20(27)19(16-18)23(24,25)26/h3-13,16H,2,14-15,27H2,1H3
InChIKeyMZOATKZHJUPZHV-UHFFFAOYSA-N
XLogP5.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
CID 57251949
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890
4-amino-N-ethyl-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459204
4-amino-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459200
2-chloro-4-[2-(dipropylamino)phenyl]sulfonylaniline
CID 56990220
N'-ethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 63765318
4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline
CID 148946042
4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid
CID 57182900
fluoromethane;methyl(2-phenylethyl)sulfamic acid
CID 154691947
N-[4-amino-3-(trifluoromethyl)phenyl]-1-phenylmethanesulfonamide
CID 16776379
4-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 63233710
N-(2-aminoethyl)-N-(2-phenylethyl)ethanesulfonamide
CID 120895596

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline (CID 57113925) is 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline is CCN(CCc1ccccc1)c1ccccc1S(=O)(=O)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
The InChIKey is MZOATKZHJUPZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-2-28(15-14-17-8-4-3-5-9-17)21-10-6-7-11-22(21)31(29,30)18-12-13-20(27)19(16-18)23(24,25)26/h3-13,16H,2,14-15,27H2,1H3.
What are the key properties of 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline?
4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline has a molecular weight of 448.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 57113925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).