4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C22H25N3O7S — CID 20620382

IUPAC4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCN(CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H25N3O7S/c1-25(21-23-18-4-2-3-5-19(18)32-21)12-15-31-16-6-8-17(9-7-16)33(28,29)22(20(26)24-27)10-13-30-14-11-22/h2-9,27H,10-15H2,1H3,(H,24,26)
InChIKeySYRNQSRJTCXQQS-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.17
Rot. Bonds8

About 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620382) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620382
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCN(CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H25N3O7S/c1-25(21-23-18-4-2-3-5-19(18)32-21)12-15-31-16-6-8-17(9-7-16)33(28,29)22(20(26)24-27)10-13-30-14-11-22/h2-9,27H,10-15H2,1H3,(H,24,26)
InChIKeySYRNQSRJTCXQQS-UHFFFAOYSA-N
XLogP2.17
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10206781
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-(4-naphthalen-1-yl-4-oxobutoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10207036
4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620563
N-hydroxy-4-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620387
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620382) is 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CN(CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1nc2ccccc2o1.
What is the InChIKey of 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is SYRNQSRJTCXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-25(21-23-18-4-2-3-5-19(18)32-21)12-15-31-16-6-8-17(9-7-16)33(28,29)22(20(26)24-27)10-13-30-14-11-22/h2-9,27H,10-15H2,1H3,(H,24,26).
What are the key properties of 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).