3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide

C13H10BrN3O5S — CID 1016031

IUPAC3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3O5S/c14-10-5-3-4-9(8-10)13(18)15-16-23(21,22)12-7-2-1-6-11(12)17(19)20/h1-8,16H,(H,15,18)
InChIKeyGDRSUVOPESMDTJ-UHFFFAOYSA-N
MW400.21 g/mol
LogP1.98
Rot. Bonds5

About 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide

3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide (PubChem CID 1016031) has the molecular formula C13H10BrN3O5S and a molecular weight of 400.21 g/mol. Its IUPAC name is 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide
PubChem CID1016031
Molecular FormulaC13H10BrN3O5S
Molecular Weight400.21 g/mol
Exact Mass398.95
IUPAC Name3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3O5S/c14-10-5-3-4-9(8-10)13(18)15-16-23(21,22)12-7-2-1-6-11(12)17(19)20/h1-8,16H,(H,15,18)
InChIKeyGDRSUVOPESMDTJ-UHFFFAOYSA-N
XLogP1.98
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide?
The IUPAC name of 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide (CID 1016031) is 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide.
What is the SMILES notation for 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide?
The canonical SMILES for 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide is O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide?
The InChIKey is GDRSUVOPESMDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O5S/c14-10-5-3-4-9(8-10)13(18)15-16-23(21,22)12-7-2-1-6-11(12)17(19)20/h1-8,16H,(H,15,18).
What are the key properties of 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide?
3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide has a molecular weight of 400.21 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-(2-nitrophenyl)sulfonylbenzohydrazide is sourced from PubChem (CID 1016031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).