N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline

C11H16N2O5S — CID 133400503

IUPACN-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
SMILESCCOCCNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O5S/c1-3-18-7-6-12-9-4-5-10(13(14)15)11(8-9)19(2,16)17/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyYLGYORJXMMTRIY-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.45
Rot. Bonds7

About N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline

N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline (PubChem CID 133400503) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
PubChem CID133400503
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC NameN-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
SMILESCCOCCNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O5S/c1-3-18-7-6-12-9-4-5-10(13(14)15)11(8-9)19(2,16)17/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyYLGYORJXMMTRIY-UHFFFAOYSA-N
XLogP1.45
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.45
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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Related Compounds

N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133401706
4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133400773
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-[2-(2-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
CID 133402533
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
CID 62142898
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline (CID 133400503) is N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline is CCOCCNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline?
The InChIKey is YLGYORJXMMTRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-3-18-7-6-12-9-4-5-10(13(14)15)11(8-9)19(2,16)17/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline?
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline has a molecular weight of 288.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133400503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).