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

C10H12BrF3N2O3S — CID 115328994

IUPAC3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)ccc1Br
InChIInChI=1S/C10H12BrF3N2O3S/c11-8-2-1-7(5-9(8)15)20(18,19)16(3-4-17)6-10(12,13)14/h1-2,5,17H,3-4,6,15H2
InChIKeyDNDGJSMEKDBAAA-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.58
Rot. Bonds5

About 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 115328994) has the molecular formula C10H12BrF3N2O3S and a molecular weight of 377.18 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID115328994
Molecular FormulaC10H12BrF3N2O3S
Molecular Weight377.18 g/mol
Exact Mass375.97
IUPAC Name3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)ccc1Br
InChIInChI=1S/C10H12BrF3N2O3S/c11-8-2-1-7(5-9(8)15)20(18,19)16(3-4-17)6-10(12,13)14/h1-2,5,17H,3-4,6,15H2
InChIKeyDNDGJSMEKDBAAA-UHFFFAOYSA-N
XLogP1.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.58
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

5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116530121
2-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-4-sulfonamide
CID 107485955
4-amino-3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477991
3-fluoro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483804
3-hydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107481602
3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 113288382
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 103697346
3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107479743
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
4-bromo-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941900
2-[(3-amino-4-bromophenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 115328962

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 115328994) is 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is DNDGJSMEKDBAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O3S/c11-8-2-1-7(5-9(8)15)20(18,19)16(3-4-17)6-10(12,13)14/h1-2,5,17H,3-4,6,15H2.
What are the key properties of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 377.18 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 115328994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).