N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide

C25H21N3O7S — CID 1165641

About N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide

N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (PubChem CID 1165641) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• PubChem CID: 1165641
• Molecular Formula: C25H21N3O7S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• SMILES: O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCCO3
• InChI: InChI=1S/C25H21N3O7S/c29-25-19(12-18-13-23-24(14-22(18)26-25)35-11-10-34-23)16-27(15-17-4-2-1-3-5-17)36(32,33)21-8-6-20(7-9-21)28(30)31/h1-9,12-14H,10-11,15-16H2,(H,26,29)
• InChIKey: RRQBKFRBXSGSAU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 131.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The IUPAC name of N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (CID 1165641) is N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCCO3.

What is the InChIKey of N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The InChIKey is RRQBKFRBXSGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7S/c29-25-19(12-18-13-23-24(14-22(18)26-25)35-11-10-34-23)16-27(15-17-4-2-1-3-5-17)36(32,33)21-8-6-20(7-9-21)28(30)31/h1-9,12-14H,10-11,15-16H2,(H,26,29).

What are the key properties of N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide has a molecular weight of 507.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1165641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).