4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide

C26H28N2O8S2 — CID 10289745

IUPAC4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C26H28N2O8S2/c1-37(31,32)23-11-7-21(8-12-23)36-22-9-13-24(14-10-22)38(33,34)28(19-20-5-3-2-4-6-20)26(25(29)27-30)15-17-35-18-16-26/h2-14,30H,15-19H2,1H3,(H,27,29)
InChIKeyWEQVZBLLDIIAEC-UHFFFAOYSA-N
MW560.65 g/mol
LogP3.13
Rot. Bonds9

About 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide

4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide (PubChem CID 10289745) has the molecular formula C26H28N2O8S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
PubChem CID10289745
Molecular FormulaC26H28N2O8S2
Molecular Weight560.65 g/mol
Exact Mass560.13
IUPAC Name4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C26H28N2O8S2/c1-37(31,32)23-11-7-21(8-12-23)36-22-9-13-24(14-10-22)38(33,34)28(19-20-5-3-2-4-6-20)26(25(29)27-30)15-17-35-18-16-26/h2-14,30H,15-19H2,1H3,(H,27,29)
InChIKeyWEQVZBLLDIIAEC-UHFFFAOYSA-N
XLogP3.13
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.13
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

1-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxycyclopentane-1-carboxamide
CID 22907056
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-1-methylpiperidine-4-carboxamide
CID 22907066
2-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxy-2-methylpropanamide
CID 10311540
methyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]piperidine-4-carboxylate
CID 22907089
4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid
CID 121414951
4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide
CID 110166513
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
CID 3342298
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620661
N-hydroxy-1-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]cyclopropane-1-carboxamide
CID 58256209
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-2-(oxocan-4-yl)acetamide
CID 22907074

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide (CID 10289745) is 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide is CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide?
The InChIKey is WEQVZBLLDIIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S2/c1-37(31,32)23-11-7-21(8-12-23)36-22-9-13-24(14-10-22)38(33,34)28(19-20-5-3-2-4-6-20)26(25(29)27-30)15-17-35-18-16-26/h2-14,30H,15-19H2,1H3,(H,27,29).
What are the key properties of 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide?
4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 10289745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).