N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide

C23H25F3N2O8S — CID 20620710

IUPACN-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O8S/c24-23(25,26)36-18-4-1-3-16(15-18)27-20(29)5-2-12-35-17-6-8-19(9-7-17)37(32,33)22(21(30)28-31)10-13-34-14-11-22/h1,3-4,6-9,15,31H,2,5,10-14H2,(H,27,29)(H,28,30)
InChIKeyVXNLNPJNBJFAAW-UHFFFAOYSA-N
MW546.52 g/mol
LogP3.21
Rot. Bonds10

About N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 20620710) has the molecular formula C23H25F3N2O8S and a molecular weight of 546.52 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID20620710
Molecular FormulaC23H25F3N2O8S
Molecular Weight546.52 g/mol
Exact Mass546.13
IUPAC NameN-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O8S/c24-23(25,26)36-18-4-1-3-16(15-18)27-20(29)5-2-12-35-17-6-8-19(9-7-17)37(32,33)22(21(30)28-31)10-13-34-14-11-22/h1,3-4,6-9,15,31H,2,5,10-14H2,(H,27,29)(H,28,30)
InChIKeyVXNLNPJNBJFAAW-UHFFFAOYSA-N
XLogP3.21
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide (CID 20620710) is N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide is O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is VXNLNPJNBJFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O8S/c24-23(25,26)36-18-4-1-3-16(15-18)27-20(29)5-2-12-35-17-6-8-19(9-7-17)37(32,33)22(21(30)28-31)10-13-34-14-11-22/h1,3-4,6-9,15,31H,2,5,10-14H2,(H,27,29)(H,28,30).
What are the key properties of N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-oxo-4-[3-(trifluoromethoxy)anilino]butoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 20620710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).