N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

C16H15F3N2O4S — CID 133393321

IUPACN-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCN(Cc1ccccc1C(F)(F)F)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N2O4S/c1-20(10-11-6-3-4-7-12(11)16(17,18)19)13-8-5-9-14(26(2,24)25)15(13)21(22)23/h3-9H,10H2,1-2H3
InChIKeyNMRDLNAJMQCXOV-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.65
Rot. Bonds5

About N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 133393321) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID133393321
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC NameN-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCN(Cc1ccccc1C(F)(F)F)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N2O4S/c1-20(10-11-6-3-4-7-12(11)16(17,18)19)13-8-5-9-14(26(2,24)25)15(13)21(22)23/h3-9H,10H2,1-2H3
InChIKeyNMRDLNAJMQCXOV-UHFFFAOYSA-N
XLogP3.65
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
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'}

Analyze N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (CID 133393321) is N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is CN(Cc1ccccc1C(F)(F)F)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is NMRDLNAJMQCXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-20(10-11-6-3-4-7-12(11)16(17,18)19)13-8-5-9-14(26(2,24)25)15(13)21(22)23/h3-9H,10H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 388.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 133393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).