5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline

C10H14N2O5S — CID 79035630

IUPAC5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCS(C)(=O)=O)c1
InChIInChI=1S/C10H14N2O5S/c1-17-8-3-4-10(12(13)14)9(7-8)11-5-6-18(2,15)16/h3-4,7,11H,5-6H2,1-2H3
InChIKeyFIOZETFFTZQRDQ-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.06
Rot. Bonds6

About 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline

5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline (PubChem CID 79035630) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
PubChem CID79035630
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCS(C)(=O)=O)c1
InChIInChI=1S/C10H14N2O5S/c1-17-8-3-4-10(12(13)14)9(7-8)11-5-6-18(2,15)16/h3-4,7,11H,5-6H2,1-2H3
InChIKeyFIOZETFFTZQRDQ-UHFFFAOYSA-N
XLogP1.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
4-methoxy-2-methyl-N-(2-methylsulfonylethyl)aniline
CID 62872422
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline
CID 115657029
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline?
The IUPAC name of 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline (CID 79035630) is 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline?
The canonical SMILES for 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline is COc1ccc([N+](=O)[O-])c(NCCS(C)(=O)=O)c1.
What is the InChIKey of 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline?
The InChIKey is FIOZETFFTZQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-17-8-3-4-10(12(13)14)9(7-8)11-5-6-18(2,15)16/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline?
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline has a molecular weight of 274.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline is sourced from PubChem (CID 79035630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).