4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate

C30H28F3N3O5S2 — CID 169195015

About 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate

4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate (PubChem CID 169195015) has the molecular formula C30H28F3N3O5S2 and a molecular weight of 631.70 g/mol. Its IUPAC name is 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
• PubChem CID: 169195015
• Molecular Formula: C30H28F3N3O5S2
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.14
• IUPAC Name: 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1
• InChI: InChI=1S/C30H28F3N3O5S2/c1-20-6-14-25(15-7-20)43(38,39)41-17-5-4-16-40-24-12-10-22(11-13-24)36-28(42)35(27(37)29(36,2)3)23-9-8-21(19-34)26(18-23)30(31,32)33/h6-15,18H,4-5,16-17H2,1-3H3
• InChIKey: KDFMIOFEGMKSRA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 99.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate?

The IUPAC name of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate (CID 169195015) is 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate.

What is the SMILES notation for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate?

The canonical SMILES for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate?

The InChIKey is KDFMIOFEGMKSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O5S2/c1-20-6-14-25(15-7-20)43(38,39)41-17-5-4-16-40-24-12-10-22(11-13-24)36-28(42)35(27(37)29(36,2)3)23-9-8-21(19-34)26(18-23)30(31,32)33/h6-15,18H,4-5,16-17H2,1-3H3.

What are the key properties of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate?

4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate has a molecular weight of 631.70 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 169195015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).