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

C18H14ClF4NO2S2 — CID 66907041

IUPACN-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H14ClF4NO2S2/c1-2-28(25,26)24(17-16(19)12-5-3-4-6-15(12)27-17)10-11-7-8-14(20)13(9-11)18(21,22)23/h3-9H,2,10H2,1H3
InChIKeyQBUYGMPICIIKII-UHFFFAOYSA-N
MW451.89 g/mol
LogP6.07
Rot. Bonds5

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

N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide (PubChem CID 66907041) has the molecular formula C18H14ClF4NO2S2 and a molecular weight of 451.89 g/mol. Its IUPAC name is N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
PubChem CID66907041
Molecular FormulaC18H14ClF4NO2S2
Molecular Weight451.89 g/mol
Exact Mass451.01
IUPAC NameN-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H14ClF4NO2S2/c1-2-28(25,26)24(17-16(19)12-5-3-4-6-15(12)27-17)10-11-7-8-14(20)13(9-11)18(21,22)23/h3-9H,2,10H2,1H3
InChIKeyQBUYGMPICIIKII-UHFFFAOYSA-N
XLogP6.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide (CID 66907041) is N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-(3-chloro-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)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
The InChIKey is QBUYGMPICIIKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4NO2S2/c1-2-28(25,26)24(17-16(19)12-5-3-4-6-15(12)27-17)10-11-7-8-14(20)13(9-11)18(21,22)23/h3-9H,2,10H2,1H3.
What are the key properties of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide?
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide has a molecular weight of 451.89 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 66907041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).