4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C24H26N2O7S — CID 20620695

IUPAC4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCOc1ccc(/C(C#N)=C/CCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C24H26N2O7S/c1-31-20-6-4-18(5-7-20)19(17-25)3-2-14-33-21-8-10-22(11-9-21)34(29,30)24(23(27)26-28)12-15-32-16-13-24/h3-11,28H,2,12-16H2,1H3,(H,26,27)/b19-3+
InChIKeyOQCOVWQAYQLNAV-QBROUFQSSA-N
MW486.55 g/mol
LogP2.90
Rot. Bonds9

About 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620695) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620695
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Name4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCOc1ccc(/C(C#N)=C/CCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C24H26N2O7S/c1-31-20-6-4-18(5-7-20)19(17-25)3-2-14-33-21-8-10-22(11-9-21)34(29,30)24(23(27)26-28)12-15-32-16-13-24/h3-11,28H,2,12-16H2,1H3,(H,26,27)/b19-3+
InChIKeyOQCOVWQAYQLNAV-QBROUFQSSA-N
XLogP2.90
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
N-hydroxy-4-[4-[4-(4-methoxyphenyl)butyl]phenyl]sulfonyloxane-4-carboxamide
CID 20620689
4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620754
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
4-[4-[(Z)-5-cyano-5-(4-methoxyphenyl)pent-4-enoxy]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide;4-[4-[(E)-5-(2,4-dimethoxyphenyl)hex-4-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[(E)-5-[3-methyl-4-(2-methylpropyl)phenyl]hept-4-en-6-ynoxy]phenyl]sulfonyloxane-4-carboxamide
CID 159561096
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
4-[4-[3-[[amino-(4-methoxyphenyl)methylidene]amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[[amino(phenyl)methylidene]amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;molecular hydrogen
CID 160761493
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
N-hydroxy-4-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
CID 54582543
N-hydroxy-4-[4-[3-[(4-methoxybenzoyl)amino]propanoylamino]phenyl]sulfonyloxane-4-carboxamide
CID 20620808
N-hydroxy-4-[4-[3-(7-methoxy-4-oxo-1H-quinolin-3-yl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620647

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620695) is 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is COc1ccc(/C(C#N)=C/CCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is OQCOVWQAYQLNAV-QBROUFQSSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-31-20-6-4-18(5-7-20)19(17-25)3-2-14-33-21-8-10-22(11-9-21)34(29,30)24(23(27)26-28)12-15-32-16-13-24/h3-11,28H,2,12-16H2,1H3,(H,26,27)/b19-3+.
What are the key properties of 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).