2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide

C16H18N2O5S — CID 90518747

IUPAC2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide
SMILESCCc1ccc(OCCS(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-2-13-6-8-16(9-7-13)23-10-11-24(21,22)17-14-4-3-5-15(12-14)18(19)20/h3-9,12,17H,2,10-11H2,1H3
InChIKeyXIILHBSMEIUUGG-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.98
Rot. Bonds8

About 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide

2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide (PubChem CID 90518747) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide
PubChem CID90518747
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide
SMILESCCc1ccc(OCCS(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-2-13-6-8-16(9-7-13)23-10-11-24(21,22)17-14-4-3-5-15(12-14)18(19)20/h3-9,12,17H,2,10-11H2,1H3
InChIKeyXIILHBSMEIUUGG-UHFFFAOYSA-N
XLogP2.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.98
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'}

Analyze 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-difluorophenyl)-2-(4-ethylphenoxy)ethanesulfonamide
CID 90518736
N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
N-(3-methylphenyl)-2-phenoxyethanesulfonamide
CID 90518173
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
1-(dimethylsulfamoylamino)-3-nitrobenzene
CID 721778
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 90518616
2-(4-ethylphenoxy)-N-(3-nitrophenyl)butanamide
CID 132651293
2-(4-ethylphenoxy)-N-(2-phenylphenyl)ethanesulfonamide
CID 90518830
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
N-benzyl-2-(4-ethylphenoxy)ethanesulfonamide
CID 90518723
N-(3-bromophenyl)-2-phenoxyethanesulfonamide
CID 56764854

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide (CID 90518747) is 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide is CCc1ccc(OCCS(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide?
The InChIKey is XIILHBSMEIUUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-13-6-8-16(9-7-13)23-10-11-24(21,22)17-14-4-3-5-15(12-14)18(19)20/h3-9,12,17H,2,10-11H2,1H3.
What are the key properties of 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide?
2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide is sourced from PubChem (CID 90518747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).