N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide

C13H12N2O5S — CID 750280

IUPACN-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H12N2O5S/c1-20-12-6-2-10(3-7-12)14-21(18,19)13-8-4-11(5-9-13)15(16)17/h2-9,14H,1H3
InChIKeyPGNXXIOBJLPXFL-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.40
Rot. Bonds5

About N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide

N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide (PubChem CID 750280) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
PubChem CID750280
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC NameN-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H12N2O5S/c1-20-12-6-2-10(3-7-12)14-21(18,19)13-8-4-11(5-9-13)15(16)17/h2-9,14H,1H3
InChIKeyPGNXXIOBJLPXFL-UHFFFAOYSA-N
XLogP2.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.40
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide (CID 750280) is N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is PGNXXIOBJLPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-12-6-2-10(3-7-12)14-21(18,19)13-8-4-11(5-9-13)15(16)17/h2-9,14H,1H3.
What are the key properties of N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide?
N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 308.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 750280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).