carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten

C95H110BF3N11O23S4W- — CID 161108639

About carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten

carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten (PubChem CID 161108639) has the molecular formula C95H110BF3N11O23S4W- and a molecular weight of 2153.89 g/mol. Its IUPAC name is carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten.

Molecular Properties

• Compound Name: carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten
• PubChem CID: 161108639
• Molecular Formula: C95H110BF3N11O23S4W-
• Molecular Weight: 2153.89 g/mol
• Exact Mass: 2152.62
• IUPAC Name: carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ncc(F)cn4)cccc32)ccc1OC.CCOc1cc([C@H](Cc2cccc(-c3ncc(F)cn3)c2N)CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(-c3ncc(F)cn3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.[CH3-].[W]
• InChI: InChI=1S/C25H34BNO8S.C23H23FN4O5S.C23H24FN3O6S.C23H26FN3O4S.CH3.W/c1-8-33-22-15-17(12-13-21(22)32-6)19(16-36(7,30)31)14-18-10-9-11-20(23(18)27(28)29)26-34-24(2,3)25(4,5)35-26;1-4-33-20-10-14(8-9-19(20)32-2)18(13-34(3,30)31)28-17-7-5-6-16(21(17)27-23(28)29)22-25-11-15(24)12-26-22;1-4-33-21-11-15(8-9-20(21)32-2)17(14-34(3,30)31)10-16-6-5-7-19(22(16)27(28)29)23-25-12-18(24)13-26-23;1-4-31-21-11-15(8-9-20(21)30-2)17(14-32(3,28)29)10-16-6-5-7-19(22(16)25)23-26-12-18(24)13-27-23;;/h9-13,15,19H,8,14,16H2,1-7H3;5-12,18H,4,13H2,1-3H3,(H,27,29);5-9,11-13,17H,4,10,14H2,1-3H3;5-9,11-13,17H,4,10,14,25H2,1-3H3;1H3;/q;;;;-1;/t19-;18-;2*17-;;/m1111../s1
• InChIKey: ONWNHOADGQWIJE-VMDRXYJQSA-N
• XLogP: 14.70
• TPSA: 456.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.89
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten?

The IUPAC name of carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten (CID 161108639) is carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten.

What is the SMILES notation for carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten?

The canonical SMILES for carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ncc(F)cn4)cccc32)ccc1OC.CCOc1cc([C@H](Cc2cccc(-c3ncc(F)cn3)c2N)CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(-c3ncc(F)cn3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.CCOc1cc([C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.[CH3-].[W].

What is the InChIKey of carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten?

The InChIKey is ONWNHOADGQWIJE-VMDRXYJQSA-N. The full InChI is InChI=1S/C25H34BNO8S.C23H23FN4O5S.C23H24FN3O6S.C23H26FN3O4S.CH3.W/c1-8-33-22-15-17(12-13-21(22)32-6)19(16-36(7,30)31)14-18-10-9-11-20(23(18)27(28)29)26-34-24(2,3)25(4,5)35-26;1-4-33-20-10-14(8-9-19(20)32-2)18(13-34(3,30)31)28-17-7-5-6-16(21(17)27-23(28)29)22-25-11-15(24)12-26-22;1-4-33-21-11-15(8-9-20(21)32-2)17(14-34(3,30)31)10-16-6-5-7-19(22(16)27(28)29)23-25-12-18(24)13-26-23;1-4-31-21-11-15(8-9-20(21)30-2)17(14-32(3,28)29)10-16-6-5-7-19(22(16)25)23-26-12-18(24)13-27-23;;/h9-13,15,19H,8,14,16H2,1-7H3;5-12,18H,4,13H2,1-3H3,(H,27,29);5-9,11-13,17H,4,10,14H2,1-3H3;5-9,11-13,17H,4,10,14,25H2,1-3H3;1H3;/q;;;;-1;/t19-;18-;2*17-;;/m1111../s1.

What are the key properties of carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten?

carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten has a molecular weight of 2153.89 g/mol, XLogP of 14.70, 37 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten is sourced from PubChem (CID 161108639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).