4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C23H25N3O7S — CID 20620754

IUPAC4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESN#Cc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C23H25N3O7S/c24-16-17-2-4-18(5-3-17)21(27)25-12-1-13-33-19-6-8-20(9-7-19)34(30,31)23(22(28)26-29)10-14-32-15-11-23/h2-9,29H,1,10-15H2,(H,25,27)(H,26,28)
InChIKeyBSVFFRJLDIDPKW-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.59
Rot. Bonds9

About 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620754) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620754
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESN#Cc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C23H25N3O7S/c24-16-17-2-4-18(5-3-17)21(27)25-12-1-13-33-19-6-8-20(9-7-19)34(30,31)23(22(28)26-29)10-14-32-15-11-23/h2-9,29H,1,10-15H2,(H,25,27)(H,26,28)
InChIKeyBSVFFRJLDIDPKW-UHFFFAOYSA-N
XLogP1.59
TPSA154.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
4-amino-N-[3-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]propyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 20780943
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620695
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
N-hydroxy-4-[4-[3-[(4-methoxybenzoyl)amino]propanoylamino]phenyl]sulfonyloxane-4-carboxamide
CID 20620808
N-hydroxy-4-[4-[2-(3-nitrophenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10412225
N-hydroxy-4-[4-[4-(4-methoxyphenyl)butyl]phenyl]sulfonyloxane-4-carboxamide
CID 20620689
N-hydroxy-4-[4-[3-(6-propyl-3-pyridinyl)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162309468

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620754) is 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is N#Cc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is BSVFFRJLDIDPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c24-16-17-2-4-18(5-3-17)21(27)25-12-1-13-33-19-6-8-20(9-7-19)34(30,31)23(22(28)26-29)10-14-32-15-11-23/h2-9,29H,1,10-15H2,(H,25,27)(H,26,28).
What are the key properties of 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).