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

C134H160N20O22S6 — CID 159363800

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
SMILESCc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1nc2cc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)ccc2o1.Cc1nc2cc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)ccc2o1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1
InChIInChI=1S/2C23H29N3O4S.C22H24N4O3S.C22H28N4O3S.C22H23N3O4S.C22H27N3O4S/c2*1-13(2)18-9-15(5)10-19(14(3)4)22(18)25-23(27)26-31(28,29)12-17-7-8-21-20(11-17)24-16(6)30-21;1-13-23-19-9-8-14(10-20(19)24-13)12-30(28,29)26-22(27)25-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;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;1-13-23-19-10-14(8-9-20(19)29-13)12-30(27,28)25-22(26)24-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;1-13(2)17-7-6-8-18(14(3)4)21(17)24-22(26)25-30(27,28)12-16-9-10-20-19(11-16)23-15(5)29-20/h2*7-11,13-14H,12H2,1-6H3,(H2,25,26,27);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27);8-11H,2-7,12H2,1H3,(H2,24,25,26);6-11,13-14H,12H2,1-5H3,(H2,24,25,26)
InChIKeyLIWGFMGBTKYOQX-UHFFFAOYSA-N
MW2595.27 g/mol
LogP27.76
Rot. Bonds32

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

1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (PubChem CID 159363800) has the molecular formula C134H160N20O22S6 and a molecular weight of 2595.27 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
PubChem CID159363800
Molecular FormulaC134H160N20O22S6
Molecular Weight2595.27 g/mol
Exact Mass2593.03
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
SMILESCc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1nc2cc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)ccc2o1.Cc1nc2cc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)ccc2o1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1
InChIInChI=1S/2C23H29N3O4S.C22H24N4O3S.C22H28N4O3S.C22H23N3O4S.C22H27N3O4S/c2*1-13(2)18-9-15(5)10-19(14(3)4)22(18)25-23(27)26-31(28,29)12-17-7-8-21-20(11-17)24-16(6)30-21;1-13-23-19-9-8-14(10-20(19)24-13)12-30(28,29)26-22(27)25-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;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;1-13-23-19-10-14(8-9-20(19)29-13)12-30(27,28)25-22(26)24-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;1-13(2)17-7-6-8-18(14(3)4)21(17)24-22(26)25-30(27,28)12-16-9-10-20-19(11-16)23-15(5)29-20/h2*7-11,13-14H,12H2,1-6H3,(H2,25,26,27);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27);8-11H,2-7,12H2,1H3,(H2,24,25,26);6-11,13-14H,12H2,1-5H3,(H2,24,25,26)
InChIKeyLIWGFMGBTKYOQX-UHFFFAOYSA-N
XLogP27.76
TPSA613.10 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002595.27
LogP ≤ 527.76
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-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-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (CID 159363800) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3oc(C)nc3c2)c(C(C)C)c1.Cc1nc2cc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)ccc2o1.Cc1nc2cc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)ccc2o1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1.Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2[nH]1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
The InChIKey is LIWGFMGBTKYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29N3O4S.C22H24N4O3S.C22H28N4O3S.C22H23N3O4S.C22H27N3O4S/c2*1-13(2)18-9-15(5)10-19(14(3)4)22(18)25-23(27)26-31(28,29)12-17-7-8-21-20(11-17)24-16(6)30-21;1-13-23-19-9-8-14(10-20(19)24-13)12-30(28,29)26-22(27)25-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;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;1-13-23-19-10-14(8-9-20(19)29-13)12-30(27,28)25-22(26)24-21-17-6-2-4-15(17)11-16-5-3-7-18(16)21;1-13(2)17-7-6-8-18(14(3)4)21(17)24-22(26)25-30(27,28)12-16-9-10-20-19(11-16)23-15(5)29-20/h2*7-11,13-14H,12H2,1-6H3,(H2,25,26,27);8-11H,2-7,12H2,1H3,(H,23,24)(H2,25,26,27);6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27);8-11H,2-7,12H2,1H3,(H2,24,25,26);6-11,13-14H,12H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) has a molecular weight of 2595.27 g/mol, XLogP of 27.76, 32 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-1,3-benzoxazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is sourced from PubChem (CID 159363800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).