N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide

C22H19N5O5S2 — CID 171403044

IUPACN-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide
SMILESO=C(NO)C(=Cc1ccc(O)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1
InChIInChI=1S/C22H19N5O5S2/c28-18-8-6-15(7-9-18)12-19(22(29)25-30)27-14-17(24-26-27)13-23-34(31,32)21-11-10-20(33-21)16-4-2-1-3-5-16/h1-12,14,23,28,30H,13H2,(H,25,29)
InChIKeyWLUDOXSPKLVGOT-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.69
Rot. Bonds8

About N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide

N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide (PubChem CID 171403044) has the molecular formula C22H19N5O5S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide
PubChem CID171403044
Molecular FormulaC22H19N5O5S2
Molecular Weight497.56 g/mol
Exact Mass497.08
IUPAC NameN-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide
SMILESO=C(NO)C(=Cc1ccc(O)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1
InChIInChI=1S/C22H19N5O5S2/c28-18-8-6-15(7-9-18)12-19(22(29)25-30)27-14-17(24-26-27)13-23-34(31,32)21-11-10-20(33-21)16-4-2-1-3-5-16/h1-12,14,23,28,30H,13H2,(H,25,29)
InChIKeyWLUDOXSPKLVGOT-UHFFFAOYSA-N
XLogP2.69
TPSA146.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide (CID 171403044) is N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide is O=C(NO)C(=Cc1ccc(O)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1.
What is the InChIKey of N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide?
The InChIKey is WLUDOXSPKLVGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S2/c28-18-8-6-15(7-9-18)12-19(22(29)25-30)27-14-17(24-26-27)13-23-34(31,32)21-11-10-20(33-21)16-4-2-1-3-5-16/h1-12,14,23,28,30H,13H2,(H,25,29).
What are the key properties of N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide?
N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide has a molecular weight of 497.56 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 171403044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).