N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide

C16H19Br3N2O3S — CID 4728146

IUPACN'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
SMILESCC1(C)C2(C(=O)NNS(=O)(=O)c3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H19Br3N2O3S/c1-14(2)15(12(18)19)8-9-16(14,11(15)17)13(22)20-21-25(23,24)10-6-4-3-5-7-10/h3-7,11-12,21H,8-9H2,1-2H3,(H,20,22)
InChIKeyYGJNMPGDIIPYBC-UHFFFAOYSA-N
MW559.12 g/mol
LogP3.68
Rot. Bonds5

About N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide

N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide (PubChem CID 4728146) has the molecular formula C16H19Br3N2O3S and a molecular weight of 559.12 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
PubChem CID4728146
Molecular FormulaC16H19Br3N2O3S
Molecular Weight559.12 g/mol
Exact Mass555.87
IUPAC NameN'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
SMILESCC1(C)C2(C(=O)NNS(=O)(=O)c3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H19Br3N2O3S/c1-14(2)15(12(18)19)8-9-16(14,11(15)17)13(22)20-21-25(23,24)10-6-4-3-5-7-10/h3-7,11-12,21H,8-9H2,1-2H3,(H,20,22)
InChIKeyYGJNMPGDIIPYBC-UHFFFAOYSA-N
XLogP3.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.12
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide (CID 4728146) is N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide is CC1(C)C2(C(=O)NNS(=O)(=O)c3ccccc3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The InChIKey is YGJNMPGDIIPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br3N2O3S/c1-14(2)15(12(18)19)8-9-16(14,11(15)17)13(22)20-21-25(23,24)10-6-4-3-5-7-10/h3-7,11-12,21H,8-9H2,1-2H3,(H,20,22).
What are the key properties of N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide has a molecular weight of 559.12 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide is sourced from PubChem (CID 4728146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).