N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide

C12H10Br5N3O3S — CID 54334871

IUPACN-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1cccc(OC2C(Br)C(Br)C(Br)C(Br)C2Br)c1
InChIInChI=1S/C12H10Br5N3O3S/c13-7-8(14)10(16)12(11(17)9(7)15)23-5-2-1-3-6(4-5)24(21,22)20-19-18/h1-4,7-12H
InChIKeyTUSXWMXOWKFZGH-UHFFFAOYSA-N
MW675.82 g/mol
LogP5.26
Rot. Bonds4

About N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide

N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide (PubChem CID 54334871) has the molecular formula C12H10Br5N3O3S and a molecular weight of 675.82 g/mol. Its IUPAC name is N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide.

Molecular Properties

Compound NameN-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide
PubChem CID54334871
Molecular FormulaC12H10Br5N3O3S
Molecular Weight675.82 g/mol
Exact Mass670.64
IUPAC NameN-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1cccc(OC2C(Br)C(Br)C(Br)C(Br)C2Br)c1
InChIInChI=1S/C12H10Br5N3O3S/c13-7-8(14)10(16)12(11(17)9(7)15)23-5-2-1-3-6(4-5)24(21,22)20-19-18/h1-4,7-12H
InChIKeyTUSXWMXOWKFZGH-UHFFFAOYSA-N
XLogP5.26
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide?
The IUPAC name of N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide (CID 54334871) is N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide.
What is the SMILES notation for N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide?
The canonical SMILES for N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide is [N-]=[N+]=NS(=O)(=O)c1cccc(OC2C(Br)C(Br)C(Br)C(Br)C2Br)c1.
What is the InChIKey of N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide?
The InChIKey is TUSXWMXOWKFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br5N3O3S/c13-7-8(14)10(16)12(11(17)9(7)15)23-5-2-1-3-6(4-5)24(21,22)20-19-18/h1-4,7-12H.
What are the key properties of N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide?
N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide has a molecular weight of 675.82 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazo-3-(2,3,4,5,6-pentabromocyclohexyl)oxybenzenesulfonamide is sourced from PubChem (CID 54334871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).