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

C10H11BrF4N2O3S — CID 116530121

IUPAC5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)c(F)cc1Br
InChIInChI=1S/C10H11BrF4N2O3S/c11-6-3-7(12)9(4-8(6)16)21(19,20)17(1-2-18)5-10(13,14)15/h3-4,18H,1-2,5,16H2
InChIKeyQMJAPTSGCVRYHG-UHFFFAOYSA-N
MW395.17 g/mol
LogP1.72
Rot. Bonds5

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

5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 116530121) has the molecular formula C10H11BrF4N2O3S and a molecular weight of 395.17 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID116530121
Molecular FormulaC10H11BrF4N2O3S
Molecular Weight395.17 g/mol
Exact Mass393.96
IUPAC Name5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)c(F)cc1Br
InChIInChI=1S/C10H11BrF4N2O3S/c11-6-3-7(12)9(4-8(6)16)21(19,20)17(1-2-18)5-10(13,14)15/h3-4,18H,1-2,5,16H2
InChIKeyQMJAPTSGCVRYHG-UHFFFAOYSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 116529864
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 116529654
2,5-dichloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483777
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483813
5-amino-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61140970
4-chloro-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483806
2-fluoro-N,N-bis(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide
CID 61234361
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757
N-(2-aminoethyl)-2,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107493948
2-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-4-sulfonamide
CID 107485955

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 116530121) is 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)c(F)cc1Br.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is QMJAPTSGCVRYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF4N2O3S/c11-6-3-7(12)9(4-8(6)16)21(19,20)17(1-2-18)5-10(13,14)15/h3-4,18H,1-2,5,16H2.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 395.17 g/mol, XLogP of 1.72, 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-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 116530121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).