2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol

C17H18BrFN2O3S — CID 134442417

IUPAC2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol
SMILESO=S(=O)(c1ccc(F)cc1)C1c2ncc(Br)cc2CCC1NCCO
InChIInChI=1S/C17H18BrFN2O3S/c18-12-9-11-1-6-15(20-7-8-22)17(16(11)21-10-12)25(23,24)14-4-2-13(19)3-5-14/h2-5,9-10,15,17,20,22H,1,6-8H2
InChIKeyLRNXMUBKEGKRKP-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.39
Rot. Bonds5

About 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol

2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol (PubChem CID 134442417) has the molecular formula C17H18BrFN2O3S and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol
PubChem CID134442417
Molecular FormulaC17H18BrFN2O3S
Molecular Weight429.31 g/mol
Exact Mass428.02
IUPAC Name2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol
SMILESO=S(=O)(c1ccc(F)cc1)C1c2ncc(Br)cc2CCC1NCCO
InChIInChI=1S/C17H18BrFN2O3S/c18-12-9-11-1-6-15(20-7-8-22)17(16(11)21-10-12)25(23,24)14-4-2-13(19)3-5-14/h2-5,9-10,15,17,20,22H,1,6-8H2
InChIKeyLRNXMUBKEGKRKP-UHFFFAOYSA-N
XLogP2.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol?
The IUPAC name of 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol (CID 134442417) is 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol is O=S(=O)(c1ccc(F)cc1)C1c2ncc(Br)cc2CCC1NCCO.
What is the InChIKey of 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol?
The InChIKey is LRNXMUBKEGKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O3S/c18-12-9-11-1-6-15(20-7-8-22)17(16(11)21-10-12)25(23,24)14-4-2-13(19)3-5-14/h2-5,9-10,15,17,20,22H,1,6-8H2.
What are the key properties of 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol?
2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol has a molecular weight of 429.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol is sourced from PubChem (CID 134442417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).