N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide

C20H20N4O5S2 — CID 22985918

IUPACN-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Sc3ccc(-n4cncn4)cc3)cc2)CCOCC1
InChIInChI=1S/C20H20N4O5S2/c25-19(23-26)20(9-11-29-12-10-20)31(27,28)18-7-5-17(6-8-18)30-16-3-1-15(2-4-16)24-14-21-13-22-24/h1-8,13-14,26H,9-12H2,(H,23,25)
InChIKeyDAYMKTUCJJOXJW-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.25
Rot. Bonds6

About N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide (PubChem CID 22985918) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
PubChem CID22985918
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC NameN-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Sc3ccc(-n4cncn4)cc3)cc2)CCOCC1
InChIInChI=1S/C20H20N4O5S2/c25-19(23-26)20(9-11-29-12-10-20)31(27,28)18-7-5-17(6-8-18)30-16-3-1-15(2-4-16)24-14-21-13-22-24/h1-8,13-14,26H,9-12H2,(H,23,25)
InChIKeyDAYMKTUCJJOXJW-UHFFFAOYSA-N
XLogP2.25
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide (CID 22985918) is N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(Sc3ccc(-n4cncn4)cc3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
The InChIKey is DAYMKTUCJJOXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c25-19(23-26)20(9-11-29-12-10-20)31(27,28)18-7-5-17(6-8-18)30-16-3-1-15(2-4-16)24-14-21-13-22-24/h1-8,13-14,26H,9-12H2,(H,23,25).
What are the key properties of N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 22985918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).