N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide

C12H7BrN4O5S — CID 122142590

IUPACN-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nonc23)c(Br)c1
InChIInChI=1S/C12H7BrN4O5S/c13-8-6-7(17(18)19)4-5-11(8)23(20,21)16-10-3-1-2-9-12(10)15-22-14-9/h1-6,16H
InChIKeyMHTQEJNETJLCJP-UHFFFAOYSA-N
MW399.18 g/mol
LogP2.69
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide

N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide (PubChem CID 122142590) has the molecular formula C12H7BrN4O5S and a molecular weight of 399.18 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide
PubChem CID122142590
Molecular FormulaC12H7BrN4O5S
Molecular Weight399.18 g/mol
Exact Mass397.93
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nonc23)c(Br)c1
InChIInChI=1S/C12H7BrN4O5S/c13-8-6-7(17(18)19)4-5-11(8)23(20,21)16-10-3-1-2-9-12(10)15-22-14-9/h1-6,16H
InChIKeyMHTQEJNETJLCJP-UHFFFAOYSA-N
XLogP2.69
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 52.69
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 N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide (CID 122142590) is N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nonc23)c(Br)c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide?
The InChIKey is MHTQEJNETJLCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O5S/c13-8-6-7(17(18)19)4-5-11(8)23(20,21)16-10-3-1-2-9-12(10)15-22-14-9/h1-6,16H.
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide?
N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide has a molecular weight of 399.18 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122142590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).