4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C27H28FNO6S — CID 20620563

IUPAC4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3ccc(F)c(-c4ccccc4)c3)cc2)CCOCC1
InChIInChI=1S/C27H28FNO6S/c28-25-13-8-20(19-24(25)21-6-2-1-3-7-21)5-4-16-35-22-9-11-23(12-10-22)36(32,33)27(26(30)29-31)14-17-34-18-15-27/h1-3,6-13,19,31H,4-5,14-18H2,(H,29,30)
InChIKeyPHFFTYFTCLFEPZ-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.33
Rot. Bonds9

About 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620563) has the molecular formula C27H28FNO6S and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620563
Molecular FormulaC27H28FNO6S
Molecular Weight513.59 g/mol
Exact Mass513.16
IUPAC Name4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3ccc(F)c(-c4ccccc4)c3)cc2)CCOCC1
InChIInChI=1S/C27H28FNO6S/c28-25-13-8-20(19-24(25)21-6-2-1-3-7-21)5-4-16-35-22-9-11-23(12-10-22)36(32,33)27(26(30)29-31)14-17-34-18-15-27/h1-3,6-13,19,31H,4-5,14-18H2,(H,29,30)
InChIKeyPHFFTYFTCLFEPZ-UHFFFAOYSA-N
XLogP4.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.33
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

4-[4-[2-[3-(2-fluorophenyl)phenyl]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620341
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438
4-[4-[3-[3-(2-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[3-(2-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[3-(3-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(2-methylphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 162021469
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
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-(2,4-dichlorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[3-(3,5-dichlorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(4-methylphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 161308294
4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20780929
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
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-propan-2-ylphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 159939376
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620563) is 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3ccc(F)c(-c4ccccc4)c3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is PHFFTYFTCLFEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO6S/c28-25-13-8-20(19-24(25)21-6-2-1-3-7-21)5-4-16-35-22-9-11-23(12-10-22)36(32,33)27(26(30)29-31)14-17-34-18-15-27/h1-3,6-13,19,31H,4-5,14-18H2,(H,29,30).
What are the key properties of 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).