3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one

C133H139F4N11O25S5 — CID 158399792

IUPAC3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C#N)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4CC)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(Cc3ccccc3F)c3ccccc32)ccc1OC
InChIInChI=1S/C28H32N2O5S.C27H30N2O5S.C26H25F3N2O5S.C26H27FN2O5S.C26H25N3O5S/c1-6-35-27-16-20(12-14-26(27)34-4)25(17-36(5,32)33)30-24-13-11-19(15-23(24)29-28(30)31)22-10-8-7-9-21(22)18(2)3;1-5-18-9-7-8-10-21(18)19-11-13-23-22(15-19)28-27(30)29(23)24(17-35(4,31)32)20-12-14-25(33-3)26(16-20)34-6-2;1-4-36-24-14-17(10-12-23(24)35-2)22(15-37(3,33)34)31-21-11-9-16(13-20(21)30-25(31)32)18-7-5-6-8-19(18)26(27,28)29;1-4-34-25-15-18(13-14-24(25)33-2)23(17-35(3,31)32)29-22-12-8-7-11-21(22)28(26(29)30)16-19-9-5-6-10-20(19)27;1-4-34-25-14-18(10-12-24(25)33-2)23(16-35(3,31)32)29-22-11-9-17(13-21(22)28-26(29)30)20-8-6-5-7-19(20)15-27/h7-16,18,25H,6,17H2,1-5H3,(H,29,31);7-16,24H,5-6,17H2,1-4H3,(H,28,30);5-14,22H,4,15H2,1-3H3,(H,30,32);5-15,23H,4,16-17H2,1-3H3;5-14,23H,4,16H2,1-3H3,(H,28,30)/t25-;24-;22-;2*23-/m11111/s1
InChIKeyGXYRDPKSOHDXPN-PTYGMJHRSA-N
MW2527.95 g/mol
LogP22.76
Rot. Bonds43

About 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one (PubChem CID 158399792) has the molecular formula C133H139F4N11O25S5 and a molecular weight of 2527.95 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
PubChem CID158399792
Molecular FormulaC133H139F4N11O25S5
Molecular Weight2527.95 g/mol
Exact Mass2525.85
IUPAC Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C#N)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4CC)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(Cc3ccccc3F)c3ccccc32)ccc1OC
InChIInChI=1S/C28H32N2O5S.C27H30N2O5S.C26H25F3N2O5S.C26H27FN2O5S.C26H25N3O5S/c1-6-35-27-16-20(12-14-26(27)34-4)25(17-36(5,32)33)30-24-13-11-19(15-23(24)29-28(30)31)22-10-8-7-9-21(22)18(2)3;1-5-18-9-7-8-10-21(18)19-11-13-23-22(15-19)28-27(30)29(23)24(17-35(4,31)32)20-12-14-25(33-3)26(16-20)34-6-2;1-4-36-24-14-17(10-12-23(24)35-2)22(15-37(3,33)34)31-21-11-9-16(13-20(21)30-25(31)32)18-7-5-6-8-19(18)26(27,28)29;1-4-34-25-15-18(13-14-24(25)33-2)23(17-35(3,31)32)29-22-12-8-7-11-21(22)28(26(29)30)16-19-9-5-6-10-20(19)27;1-4-34-25-14-18(10-12-24(25)33-2)23(16-35(3,31)32)29-22-11-9-17(13-21(22)28-26(29)30)20-8-6-5-7-19(20)15-27/h7-16,18,25H,6,17H2,1-5H3,(H,29,31);7-16,24H,5-6,17H2,1-4H3,(H,28,30);5-14,22H,4,15H2,1-3H3,(H,30,32);5-15,23H,4,16-17H2,1-3H3;5-14,23H,4,16H2,1-3H3,(H,28,30)/t25-;24-;22-;2*23-/m11111/s1
InChIKeyGXYRDPKSOHDXPN-PTYGMJHRSA-N
XLogP22.76
TPSA464.88 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002527.95
LogP ≤ 522.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one (CID 158399792) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C#N)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4CC)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(Cc3ccccc3F)c3ccccc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one?
The InChIKey is GXYRDPKSOHDXPN-PTYGMJHRSA-N. The full InChI is InChI=1S/C28H32N2O5S.C27H30N2O5S.C26H25F3N2O5S.C26H27FN2O5S.C26H25N3O5S/c1-6-35-27-16-20(12-14-26(27)34-4)25(17-36(5,32)33)30-24-13-11-19(15-23(24)29-28(30)31)22-10-8-7-9-21(22)18(2)3;1-5-18-9-7-8-10-21(18)19-11-13-23-22(15-19)28-27(30)29(23)24(17-35(4,31)32)20-12-14-25(33-3)26(16-20)34-6-2;1-4-36-24-14-17(10-12-23(24)35-2)22(15-37(3,33)34)31-21-11-9-16(13-20(21)30-25(31)32)18-7-5-6-8-19(18)26(27,28)29;1-4-34-25-15-18(13-14-24(25)33-2)23(17-35(3,31)32)29-22-12-8-7-11-21(22)28(26(29)30)16-19-9-5-6-10-20(19)27;1-4-34-25-14-18(10-12-24(25)33-2)23(16-35(3,31)32)29-22-11-9-17(13-21(22)28-26(29)30)20-8-6-5-7-19(20)15-27/h7-16,18,25H,6,17H2,1-5H3,(H,29,31);7-16,24H,5-6,17H2,1-4H3,(H,28,30);5-14,22H,4,15H2,1-3H3,(H,30,32);5-15,23H,4,16-17H2,1-3H3;5-14,23H,4,16H2,1-3H3,(H,28,30)/t25-;24-;22-;2*23-/m11111/s1.
What are the key properties of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one?
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one has a molecular weight of 2527.95 g/mol, XLogP of 22.76, 43 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158399792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).