N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide

C28H25N5O7S — CID 135493128

About N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide

N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide (PubChem CID 135493128) has the molecular formula C28H25N5O7S and a molecular weight of 575.60 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide
• PubChem CID: 135493128
• Molecular Formula: C28H25N5O7S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.15
• IUPAC Name: N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide
• SMILES: CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
• InChI: InChI=1S/C28H25N5O7S/c1-16(2)13-14-32-22-12-9-18(29-27(35)17-7-10-19(11-8-17)33(37)38)15-20(22)25(34)24(28(32)36)26-30-21-5-3-4-6-23(21)41(39,40)31-26/h3-12,15-16,34H,13-14H2,1-2H3,(H,29,35)(H,30,31)
• InChIKey: NTCMRWYAHJYUQE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 173.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
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-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide?

The IUPAC name of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide (CID 135493128) is N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide?

The canonical SMILES for N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21.

What is the InChIKey of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide?

The InChIKey is NTCMRWYAHJYUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O7S/c1-16(2)13-14-32-22-12-9-18(29-27(35)17-7-10-19(11-8-17)33(37)38)15-20(22)25(34)24(28(32)36)26-30-21-5-3-4-6-23(21)41(39,40)31-26/h3-12,15-16,34H,13-14H2,1-2H3,(H,29,35)(H,30,31).

What are the key properties of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide?

N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide has a molecular weight of 575.60 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 135493128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).