methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate

C26H22N4O5S — CID 158005628

About methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate

methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate (PubChem CID 158005628) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate
• PubChem CID: 158005628
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate
• SMILES: [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccccc3S(=O)(=O)OC)c2)c1
• InChI: InChI=1S/C26H22N4O5S/c1-17-14-23(30(29-17)21-11-7-9-19(16-21)27-2)26(32)28-20-10-6-8-18(15-20)25(31)22-12-4-5-13-24(22)36(33,34)35-3/h4-16,25,31H,1,3H3,(H,28,32)
• InChIKey: REDUAGMKKQDDND-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 114.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate?

The IUPAC name of methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate (CID 158005628) is methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate.

What is the SMILES notation for methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate?

The canonical SMILES for methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccccc3S(=O)(=O)OC)c2)c1.

What is the InChIKey of methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate?

The InChIKey is REDUAGMKKQDDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-17-14-23(30(29-17)21-11-7-9-19(16-21)27-2)26(32)28-20-10-6-8-18(15-20)25(31)22-12-4-5-13-24(22)36(33,34)35-3/h4-16,25,31H,1,3H3,(H,28,32).

What are the key properties of methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate?

methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate has a molecular weight of 502.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate is sourced from PubChem (CID 158005628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).