5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H14BrF3N2O3S — CID 114625718

IUPAC5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O3S/c1-7-4-8(12)9(16)5-10(7)21(18,19)17-2-3-20-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyUZYQGTUMMJEXEO-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.20
Rot. Bonds6

About 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 114625718) has the molecular formula C11H14BrF3N2O3S and a molecular weight of 391.21 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID114625718
Molecular FormulaC11H14BrF3N2O3S
Molecular Weight391.21 g/mol
Exact Mass389.99
IUPAC Name5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O3S/c1-7-4-8(12)9(16)5-10(7)21(18,19)17-2-3-20-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyUZYQGTUMMJEXEO-UHFFFAOYSA-N
XLogP2.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 114625718) is 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is UZYQGTUMMJEXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O3S/c1-7-4-8(12)9(16)5-10(7)21(18,19)17-2-3-20-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3.
What are the key properties of 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 391.21 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 114625718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).