N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

C21H22F3NO5S — CID 10004263

IUPACN-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C21H22F3NO5S/c22-21(23,24)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)31(28,29)20(19(26)25-27)11-13-30-14-12-20/h1-8,27H,9-14H2,(H,25,26)
InChIKeyXGUWUPUDOPSHOW-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.68
Rot. Bonds6

About N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 10004263) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID10004263
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC NameN-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C21H22F3NO5S/c22-21(23,24)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)31(28,29)20(19(26)25-27)11-13-30-14-12-20/h1-8,27H,9-14H2,(H,25,26)
InChIKeyXGUWUPUDOPSHOW-UHFFFAOYSA-N
XLogP3.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (CID 10004263) is N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is XGUWUPUDOPSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c22-21(23,24)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)31(28,29)20(19(26)25-27)11-13-30-14-12-20/h1-8,27H,9-14H2,(H,25,26).
What are the key properties of N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(3,3,3-trifluoropropyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 10004263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).