5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C15H12ClF3N2O5S — CID 166219229

IUPAC5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCN(Cc1cccc(OC(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClF3N2O5S/c1-20(9-10-3-2-4-12(7-10)26-15(17,18)19)27(24,25)14-8-11(16)5-6-13(14)21(22)23/h2-8H,9H2,1H3
InChIKeyOXGUUSDRKWPGJT-UHFFFAOYSA-N
MW424.78 g/mol
LogP3.97
Rot. Bonds6

About 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 166219229) has the molecular formula C15H12ClF3N2O5S and a molecular weight of 424.78 g/mol. Its IUPAC name is 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID166219229
Molecular FormulaC15H12ClF3N2O5S
Molecular Weight424.78 g/mol
Exact Mass424.01
IUPAC Name5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCN(Cc1cccc(OC(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClF3N2O5S/c1-20(9-10-3-2-4-12(7-10)26-15(17,18)19)27(24,25)14-8-11(16)5-6-13(14)21(22)23/h2-8H,9H2,1H3
InChIKeyOXGUUSDRKWPGJT-UHFFFAOYSA-N
XLogP3.97
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.78
LogP ≤ 53.97
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 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide 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 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 166219229) is 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is CN(Cc1cccc(OC(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is OXGUUSDRKWPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O5S/c1-20(9-10-3-2-4-12(7-10)26-15(17,18)19)27(24,25)14-8-11(16)5-6-13(14)21(22)23/h2-8H,9H2,1H3.
What are the key properties of 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 424.78 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-2-nitro-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 166219229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).