N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide

C30H21N3O9S — CID 102114339

About N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide

N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide (PubChem CID 102114339) has the molecular formula C30H21N3O9S and a molecular weight of 599.58 g/mol. Its IUPAC name is N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide.

Molecular Properties

• Compound Name: N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
• PubChem CID: 102114339
• Molecular Formula: C30H21N3O9S
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.10
• IUPAC Name: N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
• SMILES: CC(=O)Nc1ccc2c(c1)Oc1cc(NS(=O)(=O)c3ccc(C(C)=O)cc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C30H21N3O9S/c1-16(34)18-7-12-28(25(13-18)33(37)38)43(39,40)32-20-9-11-24-27(15-20)41-26-14-19(31-17(2)35)8-10-23(26)30(24)22-6-4-3-5-21(22)29(36)42-30/h3-15,32H,1-2H3,(H,31,35)
• InChIKey: ZZFWIACNBHRYCR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 171.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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 N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

The IUPAC name of N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide (CID 102114339) is N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide.

What is the SMILES notation for N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

The canonical SMILES for N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide is CC(=O)Nc1ccc2c(c1)Oc1cc(NS(=O)(=O)c3ccc(C(C)=O)cc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

The InChIKey is ZZFWIACNBHRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O9S/c1-16(34)18-7-12-28(25(13-18)33(37)38)43(39,40)32-20-9-11-24-27(15-20)41-26-14-19(31-17(2)35)8-10-23(26)30(24)22-6-4-3-5-21(22)29(36)42-30/h3-15,32H,1-2H3,(H,31,35).

What are the key properties of N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide has a molecular weight of 599.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide is sourced from PubChem (CID 102114339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).