1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)

C87H115N17O12S4 — CID 160943475

About 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)

1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea) (PubChem CID 160943475) has the molecular formula C87H115N17O12S4 and a molecular weight of 1719.25 g/mol. Its IUPAC name is 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea).

Molecular Properties

• Compound Name: 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)
• PubChem CID: 160943475
• Molecular Formula: C87H115N17O12S4
• Molecular Weight: 1719.25 g/mol
• Exact Mass: 1717.78
• IUPAC Name: 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Cc1ccc2c(cnn2C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3c(cnn3C)c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3c(cnn3C)c2)c(C(C)C)c1.Cc1cc(C)c(CS(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)cn1
• InChI: InChI=1S/2C22H29N5O3S.C22H28N4O3S.C21H29N3O3S/c2*1-13(2)18-9-15(5)10-19(14(3)4)21(18)24-22(28)26-31(29,30)25-17-7-8-20-16(11-17)12-23-27(20)6;1-14(2)18-7-6-8-19(15(3)4)21(18)24-22(27)25-30(28,29)13-16-9-10-20-17(11-16)12-23-26(20)5;1-13(2)18-8-7-9-19(14(3)4)20(18)23-21(25)24-28(26,27)12-17-11-22-16(6)10-15(17)5/h2*7-14,25H,1-6H3,(H2,24,26,28);6-12,14-15H,13H2,1-5H3,(H2,24,25,27);7-11,13-14H,12H2,1-6H3,(H2,23,24,25)
• InChIKey: SUUSNORBHFZPKV-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 391.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.25
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)?

The IUPAC name of 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea) (CID 160943475) is 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea).

What is the SMILES notation for 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)?

The canonical SMILES for 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea) is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Cc1ccc2c(cnn2C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3c(cnn3C)c2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Nc2ccc3c(cnn3C)c2)c(C(C)C)c1.Cc1cc(C)c(CS(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)cn1.

What is the InChIKey of 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)?

The InChIKey is SUUSNORBHFZPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29N5O3S.C22H28N4O3S.C21H29N3O3S/c2*1-13(2)18-9-15(5)10-19(14(3)4)21(18)24-22(28)26-31(29,30)25-17-7-8-20-16(11-17)12-23-27(20)6;1-14(2)18-7-6-8-19(15(3)4)21(18)24-22(27)25-30(28,29)13-16-9-10-20-17(11-16)12-23-26(20)5;1-13(2)18-8-7-9-19(14(3)4)20(18)23-21(25)24-28(26,27)12-17-11-22-16(6)10-15(17)5/h2*7-14,25H,1-6H3,(H2,24,26,28);6-12,14-15H,13H2,1-5H3,(H2,24,25,27);7-11,13-14H,12H2,1-6H3,(H2,23,24,25).

What are the key properties of 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)?

1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea) has a molecular weight of 1719.25 g/mol, XLogP of 18.28, 24 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,6-dimethyl-3-pyridinyl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea) is sourced from PubChem (CID 160943475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).