1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea

C27H41N3O6S2 — CID 22957701

About 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea

1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea (PubChem CID 22957701) has the molecular formula C27H41N3O6S2 and a molecular weight of 567.77 g/mol. Its IUPAC name is 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea.

Molecular Properties

• Compound Name: 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea
• PubChem CID: 22957701
• Molecular Formula: C27H41N3O6S2
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea
• SMILES: CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c(C(C)(C)CC)c1
• InChI: InChI=1S/C27H41N3O6S2/c1-10-26(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/h12-16,29H,10-11,17H2,1-9H3,(H2,28,30,31)
• InChIKey: GBSGFFBLRYHUMP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea?

The IUPAC name of 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea (CID 22957701) is 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea.

What is the SMILES notation for 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea?

The canonical SMILES for 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea is CCC(C)(C)c1ccc(OCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c(C(C)(C)CC)c1.

What is the InChIKey of 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea?

The InChIKey is GBSGFFBLRYHUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6S2/c1-10-26(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/h12-16,29H,10-11,17H2,1-9H3,(H2,28,30,31).

What are the key properties of 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea?

1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea has a molecular weight of 567.77 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea is sourced from PubChem (CID 22957701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).