5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H14BrF3N2O3S — CID 114625346

IUPAC5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O3S/c1-7-4-8(12)9(16)5-10(7)21(19,20)17(2-3-18)6-11(13,14)15/h4-5,18H,2-3,6,16H2,1H3
InChIKeyBAWSALKBOFHYQJ-UHFFFAOYSA-N
MW391.21 g/mol
LogP1.89
Rot. Bonds5

About 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 114625346) has the molecular formula C11H14BrF3N2O3S and a molecular weight of 391.21 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID114625346
Molecular FormulaC11H14BrF3N2O3S
Molecular Weight391.21 g/mol
Exact Mass389.99
IUPAC Name5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O3S/c1-7-4-8(12)9(16)5-10(7)21(19,20)17(2-3-18)6-11(13,14)15/h4-5,18H,2-3,6,16H2,1H3
InChIKeyBAWSALKBOFHYQJ-UHFFFAOYSA-N
XLogP1.89
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 114625346) is 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is BAWSALKBOFHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O3S/c1-7-4-8(12)9(16)5-10(7)21(19,20)17(2-3-18)6-11(13,14)15/h4-5,18H,2-3,6,16H2,1H3.
What are the key properties of 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 391.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 114625346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).