N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

C23H27FN6O5S — CID 175935835

IUPACN-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2nncc2CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN6O5S/c1-15(2)11-21(23(32)28-33)22(31)27-18-7-3-16(4-8-18)14-30-19(12-25-29-30)13-26-36(34,35)20-9-5-17(24)6-10-20/h3-10,12,15,21,26,33H,11,13-14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyJVGIESDHLGYHMI-UHFFFAOYSA-N
MW518.57 g/mol
LogP2.05
Rot. Bonds11

About N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem CID 175935835) has the molecular formula C23H27FN6O5S and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
PubChem CID175935835
Molecular FormulaC23H27FN6O5S
Molecular Weight518.57 g/mol
Exact Mass518.17
IUPAC NameN-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2nncc2CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN6O5S/c1-15(2)11-21(23(32)28-33)22(31)27-18-7-3-16(4-8-18)14-30-19(12-25-29-30)13-26-36(34,35)20-9-5-17(24)6-10-20/h3-10,12,15,21,26,33H,11,13-14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyJVGIESDHLGYHMI-UHFFFAOYSA-N
XLogP2.05
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947086
2-[[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 71547432
N-[4-[4-[3-[4-(4-fluorophenyl)triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172445819
N-[4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 169172093
(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[4-[[4-[(2-methylpropylsulfonylamino)methyl]triazol-1-yl]methyl]phenyl]propanediamide
CID 175670642
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide
CID 57384763
N-[4-[4-[3-[4-(4-nitrophenyl)triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172462713
N-[[1-[(2S)-1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177402
N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59552417
(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552528
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552530
(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552536

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The IUPAC name of N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (CID 175935835) is N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
What is the SMILES notation for N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The canonical SMILES for N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is CC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2nncc2CNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The InChIKey is JVGIESDHLGYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O5S/c1-15(2)11-21(23(32)28-33)22(31)27-18-7-3-16(4-8-18)14-30-19(12-25-29-30)13-26-36(34,35)20-9-5-17(24)6-10-20/h3-10,12,15,21,26,33H,11,13-14H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide has a molecular weight of 518.57 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is sourced from PubChem (CID 175935835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).