2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid

C25H26N4O7S — CID 67365960

About 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 67365960) has the molecular formula C25H26N4O7S and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid
• PubChem CID: 67365960
• Molecular Formula: C25H26N4O7S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid
• SMILES: COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc(C=NN)ccc4OCC(=O)O)C3=O)cc2c1
• InChI: InChI=1S/C25H26N4O7S/c1-35-20-5-3-17-4-6-21(12-18(17)11-20)37(33,34)28-22-8-9-29(25(22)32)14-19-10-16(13-27-26)2-7-23(19)36-15-24(30)31/h2-7,10-13,22,28H,8-9,14-15,26H2,1H3,(H,30,31)
• InChIKey: SAJCIWGQUJZBFB-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 160.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 67365960) is 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid is COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc(C=NN)ccc4OCC(=O)O)C3=O)cc2c1.

What is the InChIKey of 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The InChIKey is SAJCIWGQUJZBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7S/c1-35-20-5-3-17-4-6-21(12-18(17)11-20)37(33,34)28-22-8-9-29(25(22)32)14-19-10-16(13-27-26)2-7-23(19)36-15-24(30)31/h2-7,10-13,22,28H,8-9,14-15,26H2,1H3,(H,30,31).

What are the key properties of 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid?

2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 526.57 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67365960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).