2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline

C11H16N2O4S — CID 55147758

IUPAC2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
SMILESCc1c(NCCCS(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-9-10(5-3-6-11(9)13(14)15)12-7-4-8-18(2,16)17/h3,5-6,12H,4,7-8H2,1-2H3
InChIKeyYZOQBTDOFDNYRJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.75
Rot. Bonds6

About 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline

2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline (PubChem CID 55147758) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
PubChem CID55147758
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
SMILESCc1c(NCCCS(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-9-10(5-3-6-11(9)13(14)15)12-7-4-8-18(2,16)17/h3,5-6,12H,4,7-8H2,1-2H3
InChIKeyYZOQBTDOFDNYRJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline 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

2-methyl-3-nitro-N-octylaniline
CID 43719582
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790
4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
CID 169261456
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline?
The IUPAC name of 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline (CID 55147758) is 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline?
The canonical SMILES for 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline is Cc1c(NCCCS(C)(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline?
The InChIKey is YZOQBTDOFDNYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-9-10(5-3-6-11(9)13(14)15)12-7-4-8-18(2,16)17/h3,5-6,12H,4,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline?
2-methyl-N-(3-methylsulfonylpropyl)-3-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 2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline is sourced from PubChem (CID 55147758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).