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

C18H15BrF4N2O2S2 — CID 66906689

IUPAC3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine
SMILESCN(C)S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C18H15BrF4N2O2S2/c1-24(2)29(26,27)25(17-16(19)12-5-3-4-6-15(12)28-17)10-11-7-8-14(20)13(9-11)18(21,22)23/h3-9H,10H2,1-2H3
InChIKeyVOFHKMKRKYBREG-UHFFFAOYSA-N
MW511.36 g/mol
LogP5.63
Rot. Bonds5

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

3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine (PubChem CID 66906689) has the molecular formula C18H15BrF4N2O2S2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine
PubChem CID66906689
Molecular FormulaC18H15BrF4N2O2S2
Molecular Weight511.36 g/mol
Exact Mass509.97
IUPAC Name3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine
SMILESCN(C)S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C18H15BrF4N2O2S2/c1-24(2)29(26,27)25(17-16(19)12-5-3-4-6-15(12)28-17)10-11-7-8-14(20)13(9-11)18(21,22)23/h3-9H,10H2,1-2H3
InChIKeyVOFHKMKRKYBREG-UHFFFAOYSA-N
XLogP5.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine?
The IUPAC name of 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine (CID 66906689) is 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine.
What is the SMILES notation for 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine?
The canonical SMILES for 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine is CN(C)S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine?
The InChIKey is VOFHKMKRKYBREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF4N2O2S2/c1-24(2)29(26,27)25(17-16(19)12-5-3-4-6-15(12)28-17)10-11-7-8-14(20)13(9-11)18(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine?
3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine has a molecular weight of 511.36 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine is sourced from PubChem (CID 66906689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).