4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C24H31NO8S2 — CID 20620661

IUPAC4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(C)(COc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H31NO8S2/c1-23(2,18-34(28,29)16-19-6-4-3-5-7-19)17-33-20-8-10-21(11-9-20)35(30,31)24(22(26)25-27)12-14-32-15-13-24/h3-11,27H,12-18H2,1-2H3,(H,25,26)
InChIKeyVLBNGUYZWQJCRI-UHFFFAOYSA-N
MW525.65 g/mol
LogP2.53
Rot. Bonds10

About 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620661) has the molecular formula C24H31NO8S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620661
Molecular FormulaC24H31NO8S2
Molecular Weight525.65 g/mol
Exact Mass525.15
IUPAC Name4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(C)(COc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H31NO8S2/c1-23(2,18-34(28,29)16-19-6-4-3-5-7-19)17-33-20-8-10-21(11-9-20)35(30,31)24(22(26)25-27)12-14-32-15-13-24/h3-11,27H,12-18H2,1-2H3,(H,25,26)
InChIKeyVLBNGUYZWQJCRI-UHFFFAOYSA-N
XLogP2.53
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
N-hydroxy-4-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620387
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
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
N-hydroxy-4-[4-[3-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304
tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 20620877
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620563

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620661) is 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CC(C)(COc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is VLBNGUYZWQJCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO8S2/c1-23(2,18-34(28,29)16-19-6-4-3-5-7-19)17-33-20-8-10-21(11-9-20)35(30,31)24(22(26)25-27)12-14-32-15-13-24/h3-11,27H,12-18H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).