N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide

C18H15F4NO2S2 — CID 66906503

IUPACN-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1cc2ccccc2s1
InChIInChI=1S/C18H15F4NO2S2/c1-2-27(24,25)23(17-10-13-5-3-4-6-16(13)26-17)11-12-7-8-15(19)14(9-12)18(20,21)22/h3-10H,2,11H2,1H3
InChIKeyNNZNCTVRKSEVGZ-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.42
Rot. Bonds5

About N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide

N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide (PubChem CID 66906503) has the molecular formula C18H15F4NO2S2 and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
PubChem CID66906503
Molecular FormulaC18H15F4NO2S2
Molecular Weight417.45 g/mol
Exact Mass417.05
IUPAC NameN-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1cc2ccccc2s1
InChIInChI=1S/C18H15F4NO2S2/c1-2-27(24,25)23(17-10-13-5-3-4-6-16(13)26-17)11-12-7-8-15(19)14(9-12)18(20,21)22/h3-10H,2,11H2,1H3
InChIKeyNNZNCTVRKSEVGZ-UHFFFAOYSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide
CID 57920358
4-amino-N-(1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 57920372
Methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoate
CID 57920375
N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 57920393
N-(1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
CID 57920413
3-[[4-Fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoic acid
CID 57920431
N-(3-cyano-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 57920439
N-[(3,4-difluorophenyl)methyl]-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 57920465
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-oxopropane-1-sulfonamide
CID 57920474
4-bromo-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)butane-1-sulfonamide
CID 57920475
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-3-methyl-N-(3-methyl-1-benzothiophen-2-yl)butane-1-sulfonamide
CID 57920478
N-(1-benzothiophen-2-yl)-4-(methanesulfonamido)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 57920503

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide (CID 66906503) is N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1cc2ccccc2s1.
What is the InChIKey of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
The InChIKey is NNZNCTVRKSEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO2S2/c1-2-27(24,25)23(17-10-13-5-3-4-6-16(13)26-17)11-12-7-8-15(19)14(9-12)18(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide has a molecular weight of 417.45 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 66906503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).