N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide

C23H23N5O5S2 — CID 175485866

About N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide

N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (PubChem CID 175485866) has the molecular formula C23H23N5O5S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
• PubChem CID: 175485866
• Molecular Formula: C23H23N5O5S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
• SMILES: COc1ccc(CC(C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1
• InChI: InChI=1S/C23H23N5O5S2/c1-33-19-9-7-16(8-10-19)13-20(23(29)26-30)28-15-18(25-27-28)14-24-35(31,32)22-12-11-21(34-22)17-5-3-2-4-6-17/h2-12,15,20,24,30H,13-14H2,1H3,(H,26,29)
• InChIKey: QHHKXYPPDICVAU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?

The IUPAC name of N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (CID 175485866) is N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.

What is the SMILES notation for N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?

The canonical SMILES for N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is COc1ccc(CC(C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1.

What is the InChIKey of N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?

The InChIKey is QHHKXYPPDICVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S2/c1-33-19-9-7-16(8-10-19)13-20(23(29)26-30)28-15-18(25-27-28)14-24-35(31,32)22-12-11-21(34-22)17-5-3-2-4-6-17/h2-12,15,20,24,30H,13-14H2,1H3,(H,26,29).

What are the key properties of N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?

N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide has a molecular weight of 513.60 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is sourced from PubChem (CID 175485866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).