bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile

C121H164N18O17S4 — CID 91201506

About bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile

bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile (PubChem CID 91201506) has the molecular formula C121H164N18O17S4 and a molecular weight of 2271.02 g/mol. Its IUPAC name is bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile
• PubChem CID: 91201506
• Molecular Formula: C121H164N18O17S4
• Molecular Weight: 2271.02 g/mol
• Exact Mass: 2269.14
• IUPAC Name: bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile
• SMILES: CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(C(C)(C)CC)c1.CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(C(C)(C)CC)c1.CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c(C(C)(C)CC)c1.CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1NC(=O)NNc1ccc(S(C)(=O)=O)cc1C#N.CS(=O)(=O)c1ccc(C=O)c(C#N)c1
• InChI: InChI=1S/C31H46N4O4S.2C27H35N5O2.C27H41N3O6S2.C9H7NO3S/c1-8-9-10-11-12-13-18-39-28-17-14-24(31(5,6)22-30(2,3)4)20-27(28)33-29(36)35-34-26-16-15-25(40(7,37)38)19-23(26)21-32;2*1-8-26(4,5)21-10-11-24(22(14-21)27(6,7)9-2)34-17-30-25(33)32-31-23-13-20(16-29)19(15-28)12-18(23)3;1-10-26(4,5)19-12-13-22(20(15-19)27(6,7)11-2)36-17-28-25(31)30-29-21-16-24(38(9,34)35)23(14-18(21)3)37(8,32)33;1-14(12,13)9-3-2-7(6-11)8(4-9)5-10/h14-17,19-20,34H,8-13,18,22H2,1-7H3,(H2,33,35,36);2*10-14,31H,8-9,17H2,1-7H3,(H2,30,32,33);12-16,29H,10-11,17H2,1-9H3,(H2,28,30,31);2-4,6H,1H3
• InChIKey: KKIFDYZDBACXHM-UHFFFAOYSA-N
• XLogP: 24.73
• TPSA: 545.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.02
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile?

The IUPAC name of bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile (CID 91201506) is bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile.

What is the SMILES notation for bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile?

The canonical SMILES for bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile is CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(C(C)(C)CC)c1.CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(C(C)(C)CC)c1.CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c(C(C)(C)CC)c1.CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1NC(=O)NNc1ccc(S(C)(=O)=O)cc1C#N.CS(=O)(=O)c1ccc(C=O)c(C#N)c1.

What is the InChIKey of bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile?

The InChIKey is KKIFDYZDBACXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S.2C27H35N5O2.C27H41N3O6S2.C9H7NO3S/c1-8-9-10-11-12-13-18-39-28-17-14-24(31(5,6)22-30(2,3)4)20-27(28)33-29(36)35-34-26-16-15-25(40(7,37)38)19-23(26)21-32;2*1-8-26(4,5)21-10-11-24(22(14-21)27(6,7)9-2)34-17-30-25(33)32-31-23-13-20(16-29)19(15-28)12-18(23)3;1-10-26(4,5)19-12-13-22(20(15-19)27(6,7)11-2)36-17-28-25(31)30-29-21-16-24(38(9,34)35)23(14-18(21)3)37(8,32)33;1-14(12,13)9-3-2-7(6-11)8(4-9)5-10/h14-17,19-20,34H,8-13,18,22H2,1-7H3,(H2,33,35,36);2*10-14,31H,8-9,17H2,1-7H3,(H2,30,32,33);12-16,29H,10-11,17H2,1-9H3,(H2,28,30,31);2-4,6H,1H3.

What are the key properties of bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile?

bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile has a molecular weight of 2271.02 g/mol, XLogP of 24.73, 45 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile is sourced from PubChem (CID 91201506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).