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

C10H14N2O4S — CID 54935176

IUPAC4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCc1ccc(NCCS(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-8-3-4-9(10(7-8)12(13)14)11-5-6-17(2,15)16/h3-4,7,11H,5-6H2,1-2H3
InChIKeyGMKUOLNVEVRNQJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.36
Rot. Bonds5

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

4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline (PubChem CID 54935176) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
PubChem CID54935176
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCc1ccc(NCCS(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-8-3-4-9(10(7-8)12(13)14)11-5-6-17(2,15)16/h3-4,7,11H,5-6H2,1-2H3
InChIKeyGMKUOLNVEVRNQJ-UHFFFAOYSA-N
XLogP1.36
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.36
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

N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
The IUPAC name of 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline (CID 54935176) is 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
The canonical SMILES for 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline is Cc1ccc(NCCS(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
The InChIKey is GMKUOLNVEVRNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-8-3-4-9(10(7-8)12(13)14)11-5-6-17(2,15)16/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline has a molecular weight of 258.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline is sourced from PubChem (CID 54935176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).