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

C17H12BrF4NO2S2 — CID 66906962

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H12BrF4NO2S2/c1-27(24,25)23(16-15(18)11-4-2-3-5-14(11)26-16)9-10-6-7-13(19)12(8-10)17(20,21)22/h2-8H,9H2,1H3
InChIKeyNTDDDASYESHHHC-UHFFFAOYSA-N
MW482.32 g/mol
LogP5.79
Rot. Bonds4

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

N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide (PubChem CID 66906962) has the molecular formula C17H12BrF4NO2S2 and a molecular weight of 482.32 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide
PubChem CID66906962
Molecular FormulaC17H12BrF4NO2S2
Molecular Weight482.32 g/mol
Exact Mass480.94
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H12BrF4NO2S2/c1-27(24,25)23(16-15(18)11-4-2-3-5-14(11)26-16)9-10-6-7-13(19)12(8-10)17(20,21)22/h2-8H,9H2,1H3
InChIKeyNTDDDASYESHHHC-UHFFFAOYSA-N
XLogP5.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide (CID 66906962) is N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is NTDDDASYESHHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4NO2S2/c1-27(24,25)23(16-15(18)11-4-2-3-5-14(11)26-16)9-10-6-7-13(19)12(8-10)17(20,21)22/h2-8H,9H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 482.32 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 66906962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).