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

IUPAC1-[(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)
SMILESCc1cc(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
InChIInChI=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)
InChIKeyBPBZHGIDNYPYOU-UHFFFAOYSA-N
MW2196.84 g/mol
LogP22.87
Rot. Bonds28

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 Name1-[(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 CID157418143
Molecular FormulaC112H142N22O15S5
Molecular Weight2196.84 g/mol
Exact Mass2194.96
IUPAC Name1-[(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)
SMILESCc1cc(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
InChIInChI=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)
InChIKeyBPBZHGIDNYPYOU-UHFFFAOYSA-N
XLogP22.87
TPSA522.09 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.84
LogP ≤ 522.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Analyze 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) with MolForge

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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).