N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

C15H16N2O5S — CID 874458

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S/c1-22-13-8-6-12(7-9-13)10-11-16-23(20,21)15-5-3-2-4-14(15)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyHNEBYUUTKPLQIM-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 874458) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID874458
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S/c1-22-13-8-6-12(7-9-13)10-11-16-23(20,21)15-5-3-2-4-14(15)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyHNEBYUUTKPLQIM-UHFFFAOYSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.12
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-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 874458) is N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is HNEBYUUTKPLQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-13-8-6-12(7-9-13)10-11-16-23(20,21)15-5-3-2-4-14(15)17(18)19/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 874458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).