1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone

C84H89ClF6N16O28S5 — CID 165097233

About 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone

1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone (PubChem CID 165097233) has the molecular formula C84H89ClF6N16O28S5 and a molecular weight of 2080.50 g/mol. Its IUPAC name is 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone
• PubChem CID: 165097233
• Molecular Formula: C84H89ClF6N16O28S5
• Molecular Weight: 2080.50 g/mol
• Exact Mass: 2078.42
• IUPAC Name: 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)nc(N)n2CCS(C)(=O)=O.CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCS(C)(=O)=O.CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NCCS(C)(=O)=O)c(N)c1.CCc1ccc(NCCS(C)(=O)=O)c([N+](=O)[O-])c1.CS(=O)(=O)CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C20H17F3N4O5S.C19H15F3N4O6S.C12H15N3O3S.C11H16N2O4S.C11H18N2O2S.C8H8ClNO2.3CO2/c1-11(28)12-3-6-16-15(9-12)24-18(27(16)7-8-33(2,29)30)26-19-25-14-5-4-13(10-17(14)31-19)32-20(21,22)23;1-33(29,30)7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)31-18)32-19(20,21)22;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-19(2,17)18;1-3-9-4-5-10(11(8-9)13(14)15)12-6-7-18(2,16)17;1-3-9-4-5-11(10(12)8-9)13-6-7-16(2,14)15;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h3-6,9-10H,7-8H2,1-2H3,(H,24,25,26);2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7H,5-6H2,1-2H3,(H2,13,14);4-5,8,12H,3,6-7H2,1-2H3;4-5,8,13H,3,6-7,12H2,1-2H3;3-5H,2H2,1H3
• InChIKey: XSDMRKARHLZPOK-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 654.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.50
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The IUPAC name of 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone (CID 165097233) is 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The canonical SMILES for 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone is CC(=O)c1ccc2c(c1)nc(N)n2CCS(C)(=O)=O.CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCS(C)(=O)=O.CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NCCS(C)(=O)=O)c(N)c1.CCc1ccc(NCCS(C)(=O)=O)c([N+](=O)[O-])c1.CS(=O)(=O)CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The InChIKey is XSDMRKARHLZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S.C19H15F3N4O6S.C12H15N3O3S.C11H16N2O4S.C11H18N2O2S.C8H8ClNO2.3CO2/c1-11(28)12-3-6-16-15(9-12)24-18(27(16)7-8-33(2,29)30)26-19-25-14-5-4-13(10-17(14)31-19)32-20(21,22)23;1-33(29,30)7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)31-18)32-19(20,21)22;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-19(2,17)18;1-3-9-4-5-10(11(8-9)13(14)15)12-6-7-18(2,16)17;1-3-9-4-5-11(10(12)8-9)13-6-7-16(2,14)15;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h3-6,9-10H,7-8H2,1-2H3,(H,24,25,26);2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7H,5-6H2,1-2H3,(H2,13,14);4-5,8,12H,3,6-7H2,1-2H3;4-5,8,13H,3,6-7,12H2,1-2H3;3-5H,2H2,1H3;;;.

What are the key properties of 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone has a molecular weight of 2080.50 g/mol, XLogP of 12.46, 31 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine;4-ethyl-N-(2-methylsulfonylethyl)-2-nitroaniline;1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 165097233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).