3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H13BrF3NO2S — CID 60757222

IUPAC3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-2-6-16(8-11(13,14)15)19(17,18)10-5-3-4-9(12)7-10/h3-5,7H,2,6,8H2,1H3
InChIKeyLQTLXRWCHLYPOD-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.41
Rot. Bonds5

About 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 60757222) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID60757222
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-2-6-16(8-11(13,14)15)19(17,18)10-5-3-4-9(12)7-10/h3-5,7H,2,6,8H2,1H3
InChIKeyLQTLXRWCHLYPOD-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 60757222) is 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCN(CC(F)(F)F)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is LQTLXRWCHLYPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-2-6-16(8-11(13,14)15)19(17,18)10-5-3-4-9(12)7-10/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 360.20 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 60757222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).