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

C10H12BrF3N2O3S — CID 61140660

IUPAC4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCO)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H12BrF3N2O3S/c11-8-5-7(15)1-2-9(8)20(18,19)16(3-4-17)6-10(12,13)14/h1-2,5,17H,3-4,6,15H2
InChIKeyMJSMKISKHMUUGN-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.58
Rot. Bonds5

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

4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61140660) has the molecular formula C10H12BrF3N2O3S and a molecular weight of 377.18 g/mol. Its IUPAC name is 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61140660
Molecular FormulaC10H12BrF3N2O3S
Molecular Weight377.18 g/mol
Exact Mass375.97
IUPAC Name4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCO)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H12BrF3N2O3S/c11-8-5-7(15)1-2-9(8)20(18,19)16(3-4-17)6-10(12,13)14/h1-2,5,17H,3-4,6,15H2
InChIKeyMJSMKISKHMUUGN-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

4-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43256480
4-amino-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55006841
4-amino-2,6-dibromo-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 55173974
4-amino-2-bromo-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891538
4-amino-2,6-dibromo-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891921
4-amino-2-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105488
4-amino-2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105676
4-amino-2,6-dibromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61106057
4-amino-2-bromo-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61107762
4-amino-2-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61109943
4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61110695
3-Bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126082

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61140660) is 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)N(CCO)CC(F)(F)F)c(Br)c1.
What is the InChIKey of 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is MJSMKISKHMUUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O3S/c11-8-5-7(15)1-2-9(8)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 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-amino-2-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 4-amino-2-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61140660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).