N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide

C13H12N2O5S — CID 808000

IUPACN-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2CO)cc1
InChIInChI=1S/C13H12N2O5S/c16-9-10-3-1-2-4-13(10)14-21(19,20)12-7-5-11(6-8-12)15(17)18/h1-8,14,16H,9H2
InChIKeyLKADVAWBBYNQJQ-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.89
Rot. Bonds5

About N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide

N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 808000) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID808000
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC NameN-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2CO)cc1
InChIInChI=1S/C13H12N2O5S/c16-9-10-3-1-2-4-13(10)14-21(19,20)12-7-5-11(6-8-12)15(17)18/h1-8,14,16H,9H2
InChIKeyLKADVAWBBYNQJQ-UHFFFAOYSA-N
XLogP1.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide (CID 808000) is N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2CO)cc1.
What is the InChIKey of N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is LKADVAWBBYNQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-9-10-3-1-2-4-13(10)14-21(19,20)12-7-5-11(6-8-12)15(17)18/h1-8,14,16H,9H2.
What are the key properties of N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 308.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 808000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).