N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide

C15H16N2O6S — CID 2302903

IUPACN-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1cccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O6S/c1-22-12-5-4-6-13(11-12)23-10-9-16-24(20,21)15-8-3-2-7-14(15)17(18)19/h2-8,11,16H,9-10H2,1H3
InChIKeyZSGMUCFKOUZWEM-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.96
Rot. Bonds8

About N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide

N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 2302903) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide
PubChem CID2302903
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC NameN-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1cccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O6S/c1-22-12-5-4-6-13(11-12)23-10-9-16-24(20,21)15-8-3-2-7-14(15)17(18)19/h2-8,11,16H,9-10H2,1H3
InChIKeyZSGMUCFKOUZWEM-UHFFFAOYSA-N
XLogP1.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide (CID 2302903) is N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide is COc1cccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZSGMUCFKOUZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-22-12-5-4-6-13(11-12)23-10-9-16-24(20,21)15-8-3-2-7-14(15)17(18)19/h2-8,11,16H,9-10H2,1H3.
What are the key properties of N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenoxy)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).