4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C23H26F3NO6S — CID 58623255

IUPAC4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCCCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H26F3NO6S/c1-2-3-12-33-20-9-6-17(15-19(20)23(24,25)26)16-4-7-18(8-5-16)34(30,31)22(21(28)27-29)10-13-32-14-11-22/h4-9,15,29H,2-3,10-14H2,1H3,(H,27,28)
InChIKeyLRANDYWVXKTSSU-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.38
Rot. Bonds8

About 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 58623255) has the molecular formula C23H26F3NO6S and a molecular weight of 501.52 g/mol. Its IUPAC name is 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID58623255
Molecular FormulaC23H26F3NO6S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC Name4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCCCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H26F3NO6S/c1-2-3-12-33-20-9-6-17(15-19(20)23(24,25)26)16-4-7-18(8-5-16)34(30,31)22(21(28)27-29)10-13-32-14-11-22/h4-9,15,29H,2-3,10-14H2,1H3,(H,27,28)
InChIKeyLRANDYWVXKTSSU-UHFFFAOYSA-N
XLogP4.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-propylphenyl)phenyl]sulfonyloxane-4-carboxamide
CID 58623187
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-hydroxy-4-[4-[3-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304
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-(6-propyl-3-pyridinyl)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162309468
N-hydroxy-4-[4-[3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620619
N-hydroxy-4-[4-[2-[4-(3-hydroxyphenyl)phenyl]ethoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[2-[4-(4-hydroxyphenyl)phenyl]ethoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(3-hydroxyphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(4-hydroxyphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 157108031
4-[4-[3-[3-(3,5-difluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;1-ethyl-N-hydroxy-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide;4-[4-[3-[3-(4-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 157231750
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 161227337
N-hydroxy-4-[4-[2-(3-nitrophenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10412225
4-[4-[2-(3-carbamoylphenoxy)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[2-(3-phenylphenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 158147702

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 58623255) is 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CCCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is LRANDYWVXKTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6S/c1-2-3-12-33-20-9-6-17(15-19(20)23(24,25)26)16-4-7-18(8-5-16)34(30,31)22(21(28)27-29)10-13-32-14-11-22/h4-9,15,29H,2-3,10-14H2,1H3,(H,27,28).
What are the key properties of 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-butoxy-3-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 58623255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).