3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide

C14H10N4O5S — CID 5097726

IUPAC3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O5S/c15-24(22,23)10-5-6-12(13(7-10)18(20)21)17-14(19)11-4-2-1-3-9(11)8-16-17/h1-8H,(H2,15,22,23)
InChIKeyLBSNMEPADXUKAQ-UHFFFAOYSA-N
MW346.32 g/mol
LogP0.94
Rot. Bonds3

About 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide

3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide (PubChem CID 5097726) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide
PubChem CID5097726
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O5S/c15-24(22,23)10-5-6-12(13(7-10)18(20)21)17-14(19)11-4-2-1-3-9(11)8-16-17/h1-8H,(H2,15,22,23)
InChIKeyLBSNMEPADXUKAQ-UHFFFAOYSA-N
XLogP0.94
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide (CID 5097726) is 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide?
The InChIKey is LBSNMEPADXUKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c15-24(22,23)10-5-6-12(13(7-10)18(20)21)17-14(19)11-4-2-1-3-9(11)8-16-17/h1-8H,(H2,15,22,23).
What are the key properties of 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide?
3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide has a molecular weight of 346.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 5097726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).