3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine

C13H14BrF3N2O2S2 — CID 66906840

IUPAC3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine
SMILESCN(C)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1Br
InChIInChI=1S/C13H14BrF3N2O2S2/c1-18(2)23(20,21)19(8-7-13(15,16)17)12-11(14)9-5-3-4-6-10(9)22-12/h3-6H,7-8H2,1-2H3
InChIKeyOUTXQGRUGHWIEE-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.23
Rot. Bonds5

About 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine

3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine (PubChem CID 66906840) has the molecular formula C13H14BrF3N2O2S2 and a molecular weight of 431.30 g/mol. Its IUPAC name is 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine
PubChem CID66906840
Molecular FormulaC13H14BrF3N2O2S2
Molecular Weight431.30 g/mol
Exact Mass429.96
IUPAC Name3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine
SMILESCN(C)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1Br
InChIInChI=1S/C13H14BrF3N2O2S2/c1-18(2)23(20,21)19(8-7-13(15,16)17)12-11(14)9-5-3-4-6-10(9)22-12/h3-6H,7-8H2,1-2H3
InChIKeyOUTXQGRUGHWIEE-UHFFFAOYSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.23
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-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine?
The IUPAC name of 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine (CID 66906840) is 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine.
What is the SMILES notation for 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine?
The canonical SMILES for 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine is CN(C)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine?
The InChIKey is OUTXQGRUGHWIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2S2/c1-18(2)23(20,21)19(8-7-13(15,16)17)12-11(14)9-5-3-4-6-10(9)22-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine?
3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine has a molecular weight of 431.30 g/mol, XLogP of 4.23, 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-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine is sourced from PubChem (CID 66906840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).