2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide

C48H48F3N5O7S2 — CID 170161165

IUPAC2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(-c2ccc(OCCCCCOCCCCCOc3ccc(C(=O)c4ccccc4S(=O)(=O)NN)cc3)cc2)cc1
InChIInChI=1S/C48H48F3N5O7S2/c1-47(2)45(58)55(38-22-15-36(32-52)42(31-38)48(49,50)51)46(64)56(47)37-20-13-33(14-21-37)34-16-23-39(24-17-34)62-29-9-3-7-27-61-28-8-4-10-30-63-40-25-18-35(19-26-40)44(57)41-11-5-6-12-43(41)65(59,60)54-53/h5-6,11-26,31,54H,3-4,7-10,27-30,53H2,1-2H3
InChIKeyIAQMKHRECSDSNU-UHFFFAOYSA-N
MW928.07 g/mol
LogP9.36
Rot. Bonds21

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

2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide (PubChem CID 170161165) has the molecular formula C48H48F3N5O7S2 and a molecular weight of 928.07 g/mol. Its IUPAC name is 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide.

Molecular Properties

Compound Name2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide
PubChem CID170161165
Molecular FormulaC48H48F3N5O7S2
Molecular Weight928.07 g/mol
Exact Mass927.29
IUPAC Name2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(-c2ccc(OCCCCCOCCCCCOc3ccc(C(=O)c4ccccc4S(=O)(=O)NN)cc3)cc2)cc1
InChIInChI=1S/C48H48F3N5O7S2/c1-47(2)45(58)55(38-22-15-36(32-52)42(31-38)48(49,50)51)46(64)56(47)37-20-13-33(14-21-37)34-16-23-39(24-17-34)62-29-9-3-7-27-61-28-8-4-10-30-63-40-25-18-35(19-26-40)44(57)41-11-5-6-12-43(41)65(59,60)54-53/h5-6,11-26,31,54H,3-4,7-10,27-30,53H2,1-2H3
InChIKeyIAQMKHRECSDSNU-UHFFFAOYSA-N
XLogP9.36
TPSA164.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.07
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide?
The IUPAC name of 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide (CID 170161165) is 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide.
What is the SMILES notation for 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide?
The canonical SMILES for 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(-c2ccc(OCCCCCOCCCCCOc3ccc(C(=O)c4ccccc4S(=O)(=O)NN)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide?
The InChIKey is IAQMKHRECSDSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F3N5O7S2/c1-47(2)45(58)55(38-22-15-36(32-52)42(31-38)48(49,50)51)46(64)56(47)37-20-13-33(14-21-37)34-16-23-39(24-17-34)62-29-9-3-7-27-61-28-8-4-10-30-63-40-25-18-35(19-26-40)44(57)41-11-5-6-12-43(41)65(59,60)54-53/h5-6,11-26,31,54H,3-4,7-10,27-30,53H2,1-2H3.
What are the key properties of 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide?
2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide has a molecular weight of 928.07 g/mol, XLogP of 9.36, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]pentoxy]pentoxy]benzoyl]benzenesulfonohydrazide is sourced from PubChem (CID 170161165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).