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

C23H28N6O5S — CID 169172072

IUPACN-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C23H28N6O5S/c1-16(2)12-21(23(31)27-32)22(30)25-18-10-8-17(9-11-18)14-29-15-19(26-28-29)13-24-35(33,34)20-6-4-3-5-7-20/h3-11,15-16,21,24,32H,12-14H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyRTCDFEUNRVAWQD-UHFFFAOYSA-N
MW500.58 g/mol
LogP1.91
Rot. Bonds11

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

N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem CID 169172072) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
PubChem CID169172072
Molecular FormulaC23H28N6O5S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC NameN-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C23H28N6O5S/c1-16(2)12-21(23(31)27-32)22(30)25-18-10-8-17(9-11-18)14-29-15-19(26-28-29)13-24-35(33,34)20-6-4-3-5-7-20/h3-11,15-16,21,24,32H,12-14H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyRTCDFEUNRVAWQD-UHFFFAOYSA-N
XLogP1.91
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The IUPAC name of N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (CID 169172072) is N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
What is the SMILES notation for N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The canonical SMILES for N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is CC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The InChIKey is RTCDFEUNRVAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-16(2)12-21(23(31)27-32)22(30)25-18-10-8-17(9-11-18)14-29-15-19(26-28-29)13-24-35(33,34)20-6-4-3-5-7-20/h3-11,15-16,21,24,32H,12-14H2,1-2H3,(H,25,30)(H,27,31).
What are the key properties of N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide has a molecular weight of 500.58 g/mol, XLogP of 1.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is sourced from PubChem (CID 169172072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).