4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline

C21H22F3N3O2S — CID 158770618

IUPAC4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCCS(=O)(=O)c1ccc(N[C@H](C)c2cccc(C(F)(F)F)c2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H22F3N3O2S/c1-4-30(28,29)17-8-9-19(18(11-17)20-12-27(3)13-25-20)26-14(2)15-6-5-7-16(10-15)21(22,23)24/h5-14,26H,4H2,1-3H3/t14-/m1/s1
InChIKeyUNNWDRARJZFLAP-CQSZACIVSA-N
MW437.49 g/mol
LogP5.07
Rot. Bonds6

About 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline

4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 158770618) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID158770618
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCCS(=O)(=O)c1ccc(N[C@H](C)c2cccc(C(F)(F)F)c2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H22F3N3O2S/c1-4-30(28,29)17-8-9-19(18(11-17)20-12-27(3)13-25-20)26-14(2)15-6-5-7-16(10-15)21(22,23)24/h5-14,26H,4H2,1-3H3/t14-/m1/s1
InChIKeyUNNWDRARJZFLAP-CQSZACIVSA-N
XLogP5.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline (CID 158770618) is 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline is CCS(=O)(=O)c1ccc(N[C@H](C)c2cccc(C(F)(F)F)c2)c(-c2cn(C)cn2)c1.
What is the InChIKey of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is UNNWDRARJZFLAP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-4-30(28,29)17-8-9-19(18(11-17)20-12-27(3)13-25-20)26-14(2)15-6-5-7-16(10-15)21(22,23)24/h5-14,26H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 437.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 158770618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).