[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

C21H19N3O8S2 — CID 23881883

About [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 23881883) has the molecular formula C21H19N3O8S2 and a molecular weight of 505.53 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• PubChem CID: 23881883
• Molecular Formula: C21H19N3O8S2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.06
• IUPAC Name: [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• SMILES: CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C21H19N3O8S2/c1-23(34(29,30)21-7-4-12-33-21)15-8-10-16(11-9-15)31-14-20(26)32-13-19(25)22-17-5-2-3-6-18(17)24(27)28/h2-12H,13-14H2,1H3,(H,22,25)
• InChIKey: PBTFAMAJKZNWRO-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 23881883) is [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1)S(=O)(=O)c1cccs1.

What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The InChIKey is PBTFAMAJKZNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8S2/c1-23(34(29,30)21-7-4-12-33-21)15-8-10-16(11-9-15)31-14-20(26)32-13-19(25)22-17-5-2-3-6-18(17)24(27)28/h2-12H,13-14H2,1H3,(H,22,25).

What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 505.53 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 23881883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).