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

C108H136N24O15S5 — CID 159950822

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

1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (PubChem CID 159950822) has the molecular formula C108H136N24O15S5 and a molecular weight of 2170.76 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
• PubChem CID: 159950822
• Molecular Formula: C108H136N24O15S5
• Molecular Weight: 2170.76 g/mol
• Exact Mass: 2168.92
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Cc1ccc2cnn(C)c2c1.CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Cc1ccc2nnn(C)c2c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3nnn(C)c3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3nnn(C)c3c2)c(C(C)C)c1.Cn1nnc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21
• InChI: InChI=1S/2C22H29N5O3S.C22H28N4O3S.C21H23N5O3S.C21H27N5O3S/c2*1-13(2)17-9-15(5)10-18(14(3)4)21(17)23-22(28)25-31(29,30)12-16-7-8-19-20(11-16)27(6)26-24-19;1-14(2)18-7-6-8-19(15(3)4)21(18)24-22(27)25-30(28,29)13-16-9-10-17-12-23-26(5)20(17)11-16;1-26-19-10-13(8-9-18(19)23-25-26)12-30(28,29)24-21(27)22-20-16-6-2-4-14(16)11-15-5-3-7-17(15)20;1-13(2)16-7-6-8-17(14(3)4)20(16)22-21(27)24-30(28,29)12-15-9-10-18-19(11-15)26(5)25-23-18/h2*7-11,13-14H,12H2,1-6H3,(H2,23,25,28);6-12,14-15H,13H2,1-5H3,(H2,24,25,27);8-11H,2-7,12H2,1H3,(H2,22,24,27);6-11,13-14H,12H2,1-5H3,(H2,22,24,27)
• InChIKey: OCBYJEBJJNYQMF-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 517.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.76
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-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-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (CID 159950822) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-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-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-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-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Cc1ccc2cnn(C)c2c1.CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Cc1ccc2nnn(C)c2c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3nnn(C)c3c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3nnn(C)c3c2)c(C(C)C)c1.Cn1nnc2ccc(CS(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21.

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

The InChIKey is OCBYJEBJJNYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29N5O3S.C22H28N4O3S.C21H23N5O3S.C21H27N5O3S/c2*1-13(2)17-9-15(5)10-18(14(3)4)21(17)23-22(28)25-31(29,30)12-16-7-8-19-20(11-16)27(6)26-24-19;1-14(2)18-7-6-8-19(15(3)4)21(18)24-22(27)25-30(28,29)13-16-9-10-17-12-23-26(5)20(17)11-16;1-26-19-10-13(8-9-18(19)23-25-26)12-30(28,29)24-21(27)22-20-16-6-2-4-14(16)11-15-5-3-7-17(15)20;1-13(2)16-7-6-8-17(14(3)4)20(16)22-21(27)24-30(28,29)12-15-9-10-18-19(11-15)26(5)25-23-18/h2*7-11,13-14H,12H2,1-6H3,(H2,23,25,28);6-12,14-15H,13H2,1-5H3,(H2,24,25,27);8-11H,2-7,12H2,1H3,(H2,22,24,27);6-11,13-14H,12H2,1-5H3,(H2,22,24,27).

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

1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) has a molecular weight of 2170.76 g/mol, XLogP of 19.29, 28 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is sourced from PubChem (CID 159950822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).