1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)

C₁₁₂H₁₄₂N₂₂O₁₅S₅ — CID 157418143

About 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)

1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (PubChem CID 157418143) has the molecular formula C₁₁₂H₁₄₂N₂₂O₁₅S₅ and a molecular weight of 2196.84 g/mol. Its IUPAC name is 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).

Molecular Properties

• Compound Name: 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
• PubChem CID: 157418143
• Molecular Formula: C₁₁₂H₁₄₂N₂₂O₁₅S₅
• Molecular Weight: 2196.84 g/mol
• Exact Mass: 2194.96
• IUPAC Name: 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
• SMILES: Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3nc(C)[nH]c3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3nc(C)[nH]c3c2)c(C(C)C)c1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2n1C.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2n1C
• InChI: InChI=1S/C23H26N4O3S.C23H30N4O3S.2C22H29N5O3S.C22H28N4O3S/c1-14-24-20-10-9-15(11-21(20)27(14)2)13-31(29,30)26-23(28)25-22-18-7-3-5-16(18)12-17-6-4-8-19(17)22;1-14(2)18-8-7-9-19(15(3)4)22(18)25-23(28)26-31(29,30)13-17-10-11-20-21(12-17)27(6)16(5)24-20;2*1-12(2)17-9-14(5)10-18(13(3)4)21(17)25-22(28)27-31(29,30)26-16-7-8-19-20(11-16)24-15(6)23-19;1-13(2)17-7-6-8-18(14(3)4)21(17)25-22(27)26-30(28,29)12-16-9-10-19-20(11-16)24-15(5)23-19/h9-12H,3-8,13H2,1-2H3,(H2,25,26,28);7-12,14-15H,13H2,1-6H3,(H2,25,26,28);2*7-13,26H,1-6H3,(H,23,24)(H2,25,27,28);6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27)
• InChIKey: BPBZHGIDNYPYOU-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 522.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.84
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?

The IUPAC name of 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (CID 157418143) is 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).

What is the SMILES notation for 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?

The canonical SMILES for 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3nc(C)[nH]c3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3nc(C)[nH]c3c2)c(C(C)C)c1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2n1C.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2n1C.

What is the InChIKey of 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?

The InChIKey is BPBZHGIDNYPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S.C23H30N4O3S.2C22H29N5O3S.C22H28N4O3S/c1-14-24-20-10-9-15(11-21(20)27(14)2)13-31(29,30)26-23(28)25-22-18-7-3-5-16(18)12-17-6-4-8-19(17)22;1-14(2)18-8-7-9-19(15(3)4)22(18)25-23(28)26-31(29,30)13-17-10-11-20-21(12-17)27(6)16(5)24-20;2*1-12(2)17-9-14(5)10-18(13(3)4)21(17)25-22(28)27-31(29,30)26-16-7-8-19-20(11-16)24-15(6)23-19;1-13(2)17-7-6-8-18(14(3)4)21(17)25-22(27)26-30(28,29)12-16-9-10-19-20(11-16)24-15(5)23-19/h9-12H,3-8,13H2,1-2H3,(H2,25,26,28);7-12,14-15H,13H2,1-6H3,(H2,25,26,28);2*7-13,26H,1-6H3,(H,23,24)(H2,25,27,28);6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27).

What are the key properties of 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?

1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) has a molecular weight of 2196.84 g/mol, XLogP of 22.87, 28 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is sourced from PubChem (CID 157418143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157418143 — identifiers, structure, computed properties (public domain)

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