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

C30H28F3N3O5S2 — CID 169195015

IUPAC4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1
InChIInChI=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
InChIKeyKDFMIOFEGMKSRA-UHFFFAOYSA-N
MW631.70 g/mol
LogP6.37
Rot. Bonds10

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 Name4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
PubChem CID169195015
Molecular FormulaC30H28F3N3O5S2
Molecular Weight631.70 g/mol
Exact Mass631.14
IUPAC Name4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1
InChIInChI=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
InChIKeyKDFMIOFEGMKSRA-UHFFFAOYSA-N
XLogP6.37
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).