N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide

C19H18F3NO5S2 — CID 22485427

IUPACN-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C19H18F3NO5S2/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
InChIKeySBWQKVNFTOMDDM-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.68
Rot. Bonds5

About N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide (PubChem CID 22485427) has the molecular formula C19H18F3NO5S2 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
PubChem CID22485427
Molecular FormulaC19H18F3NO5S2
Molecular Weight461.48 g/mol
Exact Mass461.06
IUPAC NameN-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C19H18F3NO5S2/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
InChIKeySBWQKVNFTOMDDM-UHFFFAOYSA-N
XLogP3.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide (CID 22485427) is N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
The InChIKey is SBWQKVNFTOMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5S2/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24).
What are the key properties of N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 22485427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).