(4-nitrophenyl) N-(4-bromophenyl)sulfamate

C12H9BrN2O5S — CID 10809337

IUPAC(4-nitrophenyl) N-(4-bromophenyl)sulfamate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C12H9BrN2O5S/c13-9-1-3-10(4-2-9)14-21(18,19)20-12-7-5-11(6-8-12)15(16)17/h1-8,14H
InChIKeyIAADXVYRKVOMAM-UHFFFAOYSA-N
MW373.18 g/mol
LogP3.09
Rot. Bonds5

About (4-nitrophenyl) N-(4-bromophenyl)sulfamate

(4-nitrophenyl) N-(4-bromophenyl)sulfamate (PubChem CID 10809337) has the molecular formula C12H9BrN2O5S and a molecular weight of 373.18 g/mol. Its IUPAC name is (4-nitrophenyl) N-(4-bromophenyl)sulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(4-bromophenyl)sulfamate
PubChem CID10809337
Molecular FormulaC12H9BrN2O5S
Molecular Weight373.18 g/mol
Exact Mass371.94
IUPAC Name(4-nitrophenyl) N-(4-bromophenyl)sulfamate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C12H9BrN2O5S/c13-9-1-3-10(4-2-9)14-21(18,19)20-12-7-5-11(6-8-12)15(16)17/h1-8,14H
InChIKeyIAADXVYRKVOMAM-UHFFFAOYSA-N
XLogP3.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
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'}

Analyze (4-nitrophenyl) N-(4-bromophenyl)sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(4-bromophenyl)sulfamate?
The IUPAC name of (4-nitrophenyl) N-(4-bromophenyl)sulfamate (CID 10809337) is (4-nitrophenyl) N-(4-bromophenyl)sulfamate.
What is the SMILES notation for (4-nitrophenyl) N-(4-bromophenyl)sulfamate?
The canonical SMILES for (4-nitrophenyl) N-(4-bromophenyl)sulfamate is O=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-nitrophenyl) N-(4-bromophenyl)sulfamate?
The InChIKey is IAADXVYRKVOMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5S/c13-9-1-3-10(4-2-9)14-21(18,19)20-12-7-5-11(6-8-12)15(16)17/h1-8,14H.
What are the key properties of (4-nitrophenyl) N-(4-bromophenyl)sulfamate?
(4-nitrophenyl) N-(4-bromophenyl)sulfamate has a molecular weight of 373.18 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(4-bromophenyl)sulfamate is sourced from PubChem (CID 10809337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).