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

C21H21F4NO3S2 — CID 66907581

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C(C)(C)O
InChIInChI=1S/C21H21F4NO3S2/c1-4-31(28,29)26(12-13-9-10-16(22)15(11-13)21(23,24)25)19-18(20(2,3)27)14-7-5-6-8-17(14)30-19/h5-11,27H,4,12H2,1-3H3
InChIKeyXRMYJHIHZYUGNQ-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.64
Rot. Bonds6

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

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide (PubChem CID 66907581) has the molecular formula C21H21F4NO3S2 and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
PubChem CID66907581
Molecular FormulaC21H21F4NO3S2
Molecular Weight475.53 g/mol
Exact Mass475.09
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C(C)(C)O
InChIInChI=1S/C21H21F4NO3S2/c1-4-31(28,29)26(12-13-9-10-16(22)15(11-13)21(23,24)25)19-18(20(2,3)27)14-7-5-6-8-17(14)30-19/h5-11,27H,4,12H2,1-3H3
InChIKeyXRMYJHIHZYUGNQ-UHFFFAOYSA-N
XLogP5.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide (CID 66907581) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C(C)(C)O.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
The InChIKey is XRMYJHIHZYUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3S2/c1-4-31(28,29)26(12-13-9-10-16(22)15(11-13)21(23,24)25)19-18(20(2,3)27)14-7-5-6-8-17(14)30-19/h5-11,27H,4,12H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide has a molecular weight of 475.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide is sourced from PubChem (CID 66907581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).