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

C11H13BrClF3N2O2S — CID 62957074

IUPAC3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C11H13BrClF3N2O2S/c1-2-3-18(6-11(14,15)16)21(19,20)9-5-7(13)4-8(17)10(9)12/h4-5H,2-3,6,17H2,1H3
InChIKeyITAWYXJUJJHGSY-UHFFFAOYSA-N
MW409.66 g/mol
LogP3.65
Rot. Bonds5

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

3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 62957074) has the molecular formula C11H13BrClF3N2O2S and a molecular weight of 409.66 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID62957074
Molecular FormulaC11H13BrClF3N2O2S
Molecular Weight409.66 g/mol
Exact Mass407.95
IUPAC Name3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C11H13BrClF3N2O2S/c1-2-3-18(6-11(14,15)16)21(19,20)9-5-7(13)4-8(17)10(9)12/h4-5H,2-3,6,17H2,1H3
InChIKeyITAWYXJUJJHGSY-UHFFFAOYSA-N
XLogP3.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 53.65
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-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 62957074) is 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is ITAWYXJUJJHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClF3N2O2S/c1-2-3-18(6-11(14,15)16)21(19,20)9-5-7(13)4-8(17)10(9)12/h4-5H,2-3,6,17H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 409.66 g/mol, XLogP of 3.65, 5 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-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 62957074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).