(2-nitrophenyl) N-(3-acetylphenyl)sulfamate

C14H12N2O6S — CID 39434857

IUPAC(2-nitrophenyl) N-(3-acetylphenyl)sulfamate
SMILESCC(=O)c1cccc(NS(=O)(=O)Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O6S/c1-10(17)11-5-4-6-12(9-11)15-23(20,21)22-14-8-3-2-7-13(14)16(18)19/h2-9,15H,1H3
InChIKeyDDDRHNSOSXPHQB-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.53
Rot. Bonds6

About (2-nitrophenyl) N-(3-acetylphenyl)sulfamate

(2-nitrophenyl) N-(3-acetylphenyl)sulfamate (PubChem CID 39434857) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is (2-nitrophenyl) N-(3-acetylphenyl)sulfamate.

Molecular Properties

Compound Name(2-nitrophenyl) N-(3-acetylphenyl)sulfamate
PubChem CID39434857
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name(2-nitrophenyl) N-(3-acetylphenyl)sulfamate
SMILESCC(=O)c1cccc(NS(=O)(=O)Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O6S/c1-10(17)11-5-4-6-12(9-11)15-23(20,21)22-14-8-3-2-7-13(14)16(18)19/h2-9,15H,1H3
InChIKeyDDDRHNSOSXPHQB-UHFFFAOYSA-N
XLogP2.53
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (2-nitrophenyl) N-(3-acetylphenyl)sulfamate?
The IUPAC name of (2-nitrophenyl) N-(3-acetylphenyl)sulfamate (CID 39434857) is (2-nitrophenyl) N-(3-acetylphenyl)sulfamate.
What is the SMILES notation for (2-nitrophenyl) N-(3-acetylphenyl)sulfamate?
The canonical SMILES for (2-nitrophenyl) N-(3-acetylphenyl)sulfamate is CC(=O)c1cccc(NS(=O)(=O)Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2-nitrophenyl) N-(3-acetylphenyl)sulfamate?
The InChIKey is DDDRHNSOSXPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-10(17)11-5-4-6-12(9-11)15-23(20,21)22-14-8-3-2-7-13(14)16(18)19/h2-9,15H,1H3.
What are the key properties of (2-nitrophenyl) N-(3-acetylphenyl)sulfamate?
(2-nitrophenyl) N-(3-acetylphenyl)sulfamate has a molecular weight of 336.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) N-(3-acetylphenyl)sulfamate is sourced from PubChem (CID 39434857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).