N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

C61H62F7N9O6S3 — CID 163822053

IUPACN-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2F)c(-c2cn(C)cn2)c1.CCS(=O)(=O)c1ccc(NCc2ccccc2)c(-c2cn(C3CC3)cn2)c1.CCS(=O)(=O)c1ccc(NCc2ccccc2C(F)(F)F)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H23N3O2S.C20H19F4N3O2S.C20H20F3N3O2S/c1-2-27(25,26)18-10-11-20(22-13-16-6-4-3-5-7-16)19(12-18)21-14-24(15-23-21)17-8-9-17;1-3-30(28,29)15-6-7-18(16(9-15)19-11-27(2)12-26-19)25-10-13-4-5-14(8-17(13)21)20(22,23)24;1-3-29(27,28)15-8-9-18(16(10-15)19-12-26(2)13-25-19)24-11-14-6-4-5-7-17(14)20(21,22)23/h3-7,10-12,14-15,17,22H,2,8-9,13H2,1H3;4-9,11-12,25H,3,10H2,1-2H3;4-10,12-13,24H,3,11H2,1-2H3
InChIKeyNWGBEOSTATYYST-UHFFFAOYSA-N
MW1246.41 g/mol
LogP13.45
Rot. Bonds19

About N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 163822053) has the molecular formula C61H62F7N9O6S3 and a molecular weight of 1246.41 g/mol. Its IUPAC name is N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID163822053
Molecular FormulaC61H62F7N9O6S3
Molecular Weight1246.41 g/mol
Exact Mass1245.39
IUPAC NameN-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2F)c(-c2cn(C)cn2)c1.CCS(=O)(=O)c1ccc(NCc2ccccc2)c(-c2cn(C3CC3)cn2)c1.CCS(=O)(=O)c1ccc(NCc2ccccc2C(F)(F)F)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H23N3O2S.C20H19F4N3O2S.C20H20F3N3O2S/c1-2-27(25,26)18-10-11-20(22-13-16-6-4-3-5-7-16)19(12-18)21-14-24(15-23-21)17-8-9-17;1-3-30(28,29)15-6-7-18(16(9-15)19-11-27(2)12-26-19)25-10-13-4-5-14(8-17(13)21)20(22,23)24;1-3-29(27,28)15-8-9-18(16(10-15)19-12-26(2)13-25-19)24-11-14-6-4-5-7-17(14)20(21,22)23/h3-7,10-12,14-15,17,22H,2,8-9,13H2,1H3;4-9,11-12,25H,3,10H2,1-2H3;4-10,12-13,24H,3,11H2,1-2H3
InChIKeyNWGBEOSTATYYST-UHFFFAOYSA-N
XLogP13.45
TPSA191.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.41
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (CID 163822053) is N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is CCS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2F)c(-c2cn(C)cn2)c1.CCS(=O)(=O)c1ccc(NCc2ccccc2)c(-c2cn(C3CC3)cn2)c1.CCS(=O)(=O)c1ccc(NCc2ccccc2C(F)(F)F)c(-c2cn(C)cn2)c1.
What is the InChIKey of N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is NWGBEOSTATYYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C20H19F4N3O2S.C20H20F3N3O2S/c1-2-27(25,26)18-10-11-20(22-13-16-6-4-3-5-7-16)19(12-18)21-14-24(15-23-21)17-8-9-17;1-3-30(28,29)15-6-7-18(16(9-15)19-11-27(2)12-26-19)25-10-13-4-5-14(8-17(13)21)20(22,23)24;1-3-29(27,28)15-8-9-18(16(10-15)19-12-26(2)13-25-19)24-11-14-6-4-5-7-17(14)20(21,22)23/h3-7,10-12,14-15,17,22H,2,8-9,13H2,1H3;4-9,11-12,25H,3,10H2,1-2H3;4-10,12-13,24H,3,11H2,1-2H3.
What are the key properties of N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 1246.41 g/mol, XLogP of 13.45, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 163822053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).