(4-nitrophenyl) N-(2-chloroethyl)sulfamate

C8H9ClN2O5S — CID 15330060

IUPAC(4-nitrophenyl) N-(2-chloroethyl)sulfamate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)NCCCl)cc1
InChIInChI=1S/C8H9ClN2O5S/c9-5-6-10-17(14,15)16-8-3-1-7(2-4-8)11(12)13/h1-4,10H,5-6H2
InChIKeyOZASVWRHASETGP-UHFFFAOYSA-N
MW280.69 g/mol
LogP1.05
Rot. Bonds6

About (4-nitrophenyl) N-(2-chloroethyl)sulfamate

(4-nitrophenyl) N-(2-chloroethyl)sulfamate (PubChem CID 15330060) has the molecular formula C8H9ClN2O5S and a molecular weight of 280.69 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2-chloroethyl)sulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2-chloroethyl)sulfamate
PubChem CID15330060
Molecular FormulaC8H9ClN2O5S
Molecular Weight280.69 g/mol
Exact Mass279.99
IUPAC Name(4-nitrophenyl) N-(2-chloroethyl)sulfamate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)NCCCl)cc1
InChIInChI=1S/C8H9ClN2O5S/c9-5-6-10-17(14,15)16-8-3-1-7(2-4-8)11(12)13/h1-4,10H,5-6H2
InChIKeyOZASVWRHASETGP-UHFFFAOYSA-N
XLogP1.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) N-(2-chloroethyl)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-(2-chloroethyl)sulfamate?
The IUPAC name of (4-nitrophenyl) N-(2-chloroethyl)sulfamate (CID 15330060) is (4-nitrophenyl) N-(2-chloroethyl)sulfamate.
What is the SMILES notation for (4-nitrophenyl) N-(2-chloroethyl)sulfamate?
The canonical SMILES for (4-nitrophenyl) N-(2-chloroethyl)sulfamate is O=[N+]([O-])c1ccc(OS(=O)(=O)NCCCl)cc1.
What is the InChIKey of (4-nitrophenyl) N-(2-chloroethyl)sulfamate?
The InChIKey is OZASVWRHASETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O5S/c9-5-6-10-17(14,15)16-8-3-1-7(2-4-8)11(12)13/h1-4,10H,5-6H2.
What are the key properties of (4-nitrophenyl) N-(2-chloroethyl)sulfamate?
(4-nitrophenyl) N-(2-chloroethyl)sulfamate has a molecular weight of 280.69 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2-chloroethyl)sulfamate is sourced from PubChem (CID 15330060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).