nitrobenzene;(4-nitrophenyl) N-ethylsulfamate

C14H15N3O7S — CID 91268320

IUPACnitrobenzene;(4-nitrophenyl) N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C8H10N2O5S.C6H5NO2/c1-2-9-16(13,14)15-8-5-3-7(4-6-8)10(11)12;8-7(9)6-4-2-1-3-5-6/h3-6,9H,2H2,1H3;1-5H
InChIKeyFMDSTEDQTWJFFC-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.42
Rot. Bonds6

About nitrobenzene;(4-nitrophenyl) N-ethylsulfamate

nitrobenzene;(4-nitrophenyl) N-ethylsulfamate (PubChem CID 91268320) has the molecular formula C14H15N3O7S and a molecular weight of 369.36 g/mol. Its IUPAC name is nitrobenzene;(4-nitrophenyl) N-ethylsulfamate.

Molecular Properties

Compound Namenitrobenzene;(4-nitrophenyl) N-ethylsulfamate
PubChem CID91268320
Molecular FormulaC14H15N3O7S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Namenitrobenzene;(4-nitrophenyl) N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C8H10N2O5S.C6H5NO2/c1-2-9-16(13,14)15-8-5-3-7(4-6-8)10(11)12;8-7(9)6-4-2-1-3-5-6/h3-6,9H,2H2,1H3;1-5H
InChIKeyFMDSTEDQTWJFFC-UHFFFAOYSA-N
XLogP2.42
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.42
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'}

Analyze nitrobenzene;(4-nitrophenyl) N-ethylsulfamate with MolForge

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

Launch Full Analysis

Related Compounds

(4-nitrophenyl) N-(2-chloroethyl)sulfamate
CID 15330060
N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate
CID 110191135
(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate
CID 156808933
methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
CID 51528201
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate
CID 102596203
(4-nitrophenyl) N-(4-bromophenyl)sulfamate
CID 10809337
dipotassium;nitrobenzene;sulfate
CID 161002663
nitrobenzene;sulfamide
CID 19382092
nitrobenzene;(sulfamoylamino)oxymethane
CID 67102701
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461

Frequently Asked Questions

What is the IUPAC name of nitrobenzene;(4-nitrophenyl) N-ethylsulfamate?
The IUPAC name of nitrobenzene;(4-nitrophenyl) N-ethylsulfamate (CID 91268320) is nitrobenzene;(4-nitrophenyl) N-ethylsulfamate.
What is the SMILES notation for nitrobenzene;(4-nitrophenyl) N-ethylsulfamate?
The canonical SMILES for nitrobenzene;(4-nitrophenyl) N-ethylsulfamate is CCNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene;(4-nitrophenyl) N-ethylsulfamate?
The InChIKey is FMDSTEDQTWJFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S.C6H5NO2/c1-2-9-16(13,14)15-8-5-3-7(4-6-8)10(11)12;8-7(9)6-4-2-1-3-5-6/h3-6,9H,2H2,1H3;1-5H.
What are the key properties of nitrobenzene;(4-nitrophenyl) N-ethylsulfamate?
nitrobenzene;(4-nitrophenyl) N-ethylsulfamate has a molecular weight of 369.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;(4-nitrophenyl) N-ethylsulfamate is sourced from PubChem (CID 91268320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).