N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline

C11H16N2O4S — CID 103846631

IUPACN-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
SMILESCCS(=O)(=O)CCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-3-18(16,17)7-6-12-10-5-4-9(2)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyWJVAYAIYDAWFLZ-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.75
Rot. Bonds6

About N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline

N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline (PubChem CID 103846631) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
PubChem CID103846631
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
SMILESCCS(=O)(=O)CCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-3-18(16,17)7-6-12-10-5-4-9(2)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyWJVAYAIYDAWFLZ-UHFFFAOYSA-N
XLogP1.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.75
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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Related Compounds

4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline?
The IUPAC name of N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline (CID 103846631) is N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline?
The canonical SMILES for N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline is CCS(=O)(=O)CCNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline?
The InChIKey is WJVAYAIYDAWFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-18(16,17)7-6-12-10-5-4-9(2)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline?
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline has a molecular weight of 272.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline is sourced from PubChem (CID 103846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).