4-[(4-nitrophenyl)methoxy]benzenesulfonamide

C13H12N2O5S — CID 43342481

IUPAC4-[(4-nitrophenyl)methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
InChIKeyJVASHKXODRIAJA-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.82
Rot. Bonds5

About 4-[(4-nitrophenyl)methoxy]benzenesulfonamide

4-[(4-nitrophenyl)methoxy]benzenesulfonamide (PubChem CID 43342481) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methoxy]benzenesulfonamide
PubChem CID43342481
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name4-[(4-nitrophenyl)methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
InChIKeyJVASHKXODRIAJA-UHFFFAOYSA-N
XLogP1.82
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.82
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 4-[(4-nitrophenyl)methoxy]benzenesulfonamide?
The IUPAC name of 4-[(4-nitrophenyl)methoxy]benzenesulfonamide (CID 43342481) is 4-[(4-nitrophenyl)methoxy]benzenesulfonamide.
What is the SMILES notation for 4-[(4-nitrophenyl)methoxy]benzenesulfonamide?
The canonical SMILES for 4-[(4-nitrophenyl)methoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methoxy]benzenesulfonamide?
The InChIKey is JVASHKXODRIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19).
What are the key properties of 4-[(4-nitrophenyl)methoxy]benzenesulfonamide?
4-[(4-nitrophenyl)methoxy]benzenesulfonamide has a molecular weight of 308.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methoxy]benzenesulfonamide is sourced from PubChem (CID 43342481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).