N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline

C11H13F3N2O4S — CID 61038223

IUPACN-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-21(19,20)6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyNTDZXXPDQRIEBF-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.46
Rot. Bonds6

About N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline

N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 61038223) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID61038223
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC NameN-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-21(19,20)6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyNTDZXXPDQRIEBF-UHFFFAOYSA-N
XLogP2.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.46
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 N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline 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-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline (CID 61038223) is N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline is CS(=O)(=O)CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is NTDZXXPDQRIEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-21(19,20)6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 326.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61038223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).