2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H16BrF3N2O2S — CID 61106054

IUPAC2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H16BrF3N2O2S/c1-2-3-6-18(8-12(14,15)16)21(19,20)11-5-4-9(13)7-10(11)17/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeyLGZZLAOXIMJVDS-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.38
Rot. Bonds6

About 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61106054) has the molecular formula C12H16BrF3N2O2S and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61106054
Molecular FormulaC12H16BrF3N2O2S
Molecular Weight389.24 g/mol
Exact Mass388.01
IUPAC Name2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H16BrF3N2O2S/c1-2-3-6-18(8-12(14,15)16)21(19,20)11-5-4-9(13)7-10(11)17/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeyLGZZLAOXIMJVDS-UHFFFAOYSA-N
XLogP3.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.38
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 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61106054) is 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is LGZZLAOXIMJVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O2S/c1-2-3-6-18(8-12(14,15)16)21(19,20)11-5-4-9(13)7-10(11)17/h4-5,7H,2-3,6,8,17H2,1H3.
What are the key properties of 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 389.24 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61106054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).