2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H13BrF4N2O2S — CID 106491530

IUPAC2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H13BrF4N2O2S/c1-6(2)18(5-11(14,15)16)21(19,20)10-3-7(12)8(13)4-9(10)17/h3-4,6H,5,17H2,1-2H3
InChIKeyNIHHVBJCPPWYFB-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.13
Rot. Bonds4

About 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 106491530) has the molecular formula C11H13BrF4N2O2S and a molecular weight of 393.20 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID106491530
Molecular FormulaC11H13BrF4N2O2S
Molecular Weight393.20 g/mol
Exact Mass391.98
IUPAC Name2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H13BrF4N2O2S/c1-6(2)18(5-11(14,15)16)21(19,20)10-3-7(12)8(13)4-9(10)17/h3-4,6H,5,17H2,1-2H3
InChIKeyNIHHVBJCPPWYFB-UHFFFAOYSA-N
XLogP3.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
5-amino-2,3-difluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65020571
2-amino-5-bromo-N-ethyl-4-fluoro-N-methylbenzenesulfonamide
CID 106491371
2-amino-5-bromo-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 106491295
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106491946
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106491921
2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216605
2-amino-5-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 62147803
2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54979868
2-amino-5-bromo-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491500
2-amino-5-bromo-N,N-dibutyl-4-fluorobenzenesulfonamide
CID 106491360
4-bromo-5-fluoro-2-methylsulfonylaniline
CID 116736764

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 106491530) is 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CC(C)N(CC(F)(F)F)S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NIHHVBJCPPWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF4N2O2S/c1-6(2)18(5-11(14,15)16)21(19,20)10-3-7(12)8(13)4-9(10)17/h3-4,6H,5,17H2,1-2H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 393.20 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 106491530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).