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

C19H18F3NO3S2 — CID 66907234

IUPACN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C19H18F3NO3S2/c1-3-28(24,25)23(18-13(2)16-6-4-5-7-17(16)27-18)12-14-8-10-15(11-9-14)26-19(20,21)22/h4-11H,3,12H2,1-2H3
InChIKeyFGLDRYCQVJCWHZ-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.46
Rot. Bonds6

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

N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 66907234) has the molecular formula C19H18F3NO3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID66907234
Molecular FormulaC19H18F3NO3S2
Molecular Weight429.49 g/mol
Exact Mass429.07
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C19H18F3NO3S2/c1-3-28(24,25)23(18-13(2)16-6-4-5-7-17(16)27-18)12-14-8-10-15(11-9-14)26-19(20,21)22/h4-11H,3,12H2,1-2H3
InChIKeyFGLDRYCQVJCWHZ-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 66907234) is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is FGLDRYCQVJCWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S2/c1-3-28(24,25)23(18-13(2)16-6-4-5-7-17(16)27-18)12-14-8-10-15(11-9-14)26-19(20,21)22/h4-11H,3,12H2,1-2H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 429.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 66907234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).