4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide

C17H16FN5O4S — CID 87207760

IUPAC4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NO)cc1)n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C17H16FN5O4S/c1-28(26,27)23(10-12-2-4-14(5-3-12)17(24)20-25)22-11-16(19-21-22)13-6-8-15(18)9-7-13/h2-9,11,25H,10H2,1H3,(H,20,24)
InChIKeyLHXKEILNLNRLAA-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.30
Rot. Bonds6

About 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide

4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide (PubChem CID 87207760) has the molecular formula C17H16FN5O4S and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide
PubChem CID87207760
Molecular FormulaC17H16FN5O4S
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NO)cc1)n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C17H16FN5O4S/c1-28(26,27)23(10-12-2-4-14(5-3-12)17(24)20-25)22-11-16(19-21-22)13-6-8-15(18)9-7-13/h2-9,11,25H,10H2,1H3,(H,20,24)
InChIKeyLHXKEILNLNRLAA-UHFFFAOYSA-N
XLogP1.30
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide (CID 87207760) is 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide is CS(=O)(=O)N(Cc1ccc(C(=O)NO)cc1)n1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide?
The InChIKey is LHXKEILNLNRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4S/c1-28(26,27)23(10-12-2-4-14(5-3-12)17(24)20-25)22-11-16(19-21-22)13-6-8-15(18)9-7-13/h2-9,11,25H,10H2,1H3,(H,20,24).
What are the key properties of 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide?
4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide has a molecular weight of 405.41 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-fluorophenyl)triazol-1-yl]-methylsulfonylamino]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 87207760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).