2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene

C18H16F4N2O2S2 — CID 66907061

IUPAC2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene
SMILESCNS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C18H16F4N2O2S2/c1-11-13-5-3-4-6-16(13)27-17(11)24(28(25,26)23-2)10-12-7-8-15(19)14(9-12)18(20,21)22/h3-9,23H,10H2,1-2H3
InChIKeyRNOUAFRPCQEDOB-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.84
Rot. Bonds5

About 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene (PubChem CID 66907061) has the molecular formula C18H16F4N2O2S2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene
PubChem CID66907061
Molecular FormulaC18H16F4N2O2S2
Molecular Weight432.46 g/mol
Exact Mass432.06
IUPAC Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene
SMILESCNS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C18H16F4N2O2S2/c1-11-13-5-3-4-6-16(13)27-17(11)24(28(25,26)23-2)10-12-7-8-15(19)14(9-12)18(20,21)22/h3-9,23H,10H2,1-2H3
InChIKeyRNOUAFRPCQEDOB-UHFFFAOYSA-N
XLogP4.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene 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 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene (CID 66907061) is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene is CNS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene?
The InChIKey is RNOUAFRPCQEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O2S2/c1-11-13-5-3-4-6-16(13)27-17(11)24(28(25,26)23-2)10-12-7-8-15(19)14(9-12)18(20,21)22/h3-9,23H,10H2,1-2H3.
What are the key properties of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene?
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene has a molecular weight of 432.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene is sourced from PubChem (CID 66907061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).