N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide

C13H11N3O7S — CID 26952364

IUPACN-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O7S/c1-23-11-5-2-9(3-6-11)14-24(21,22)13-7-4-10(15(17)18)8-12(13)16(19)20/h2-8,14H,1H3
InChIKeyHGTSEBGNDLMIKK-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.31
Rot. Bonds6

About N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide

N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide (PubChem CID 26952364) has the molecular formula C13H11N3O7S and a molecular weight of 353.31 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide
PubChem CID26952364
Molecular FormulaC13H11N3O7S
Molecular Weight353.31 g/mol
Exact Mass353.03
IUPAC NameN-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O7S/c1-23-11-5-2-9(3-6-11)14-24(21,22)13-7-4-10(15(17)18)8-12(13)16(19)20/h2-8,14H,1H3
InChIKeyHGTSEBGNDLMIKK-UHFFFAOYSA-N
XLogP2.31
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.31
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide (CID 26952364) is N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide?
The InChIKey is HGTSEBGNDLMIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O7S/c1-23-11-5-2-9(3-6-11)14-24(21,22)13-7-4-10(15(17)18)8-12(13)16(19)20/h2-8,14H,1H3.
What are the key properties of N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide?
N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide has a molecular weight of 353.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 26952364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).