3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H9BrClF3N2O2S — CID 62955137

IUPAC3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C9H9BrClF3N2O2S/c1-16(4-9(12,13)14)19(17,18)7-3-5(11)2-6(15)8(7)10/h2-3H,4,15H2,1H3
InChIKeyULQLQHVJWPTGGU-UHFFFAOYSA-N
MW381.60 g/mol
LogP2.87
Rot. Bonds3

About 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 62955137) has the molecular formula C9H9BrClF3N2O2S and a molecular weight of 381.60 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID62955137
Molecular FormulaC9H9BrClF3N2O2S
Molecular Weight381.60 g/mol
Exact Mass379.92
IUPAC Name3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C9H9BrClF3N2O2S/c1-16(4-9(12,13)14)19(17,18)7-3-5(11)2-6(15)8(7)10/h2-3H,4,15H2,1H3
InChIKeyULQLQHVJWPTGGU-UHFFFAOYSA-N
XLogP2.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 62955137) is 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is ULQLQHVJWPTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF3N2O2S/c1-16(4-9(12,13)14)19(17,18)7-3-5(11)2-6(15)8(7)10/h2-3H,4,15H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 381.60 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 62955137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).