4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide

C24H25FN4O3S — CID 166094206

IUPAC4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C24H25FN4O3S/c1-3-29(4-2)33(31,32)18-8-5-15(6-9-18)20-14-21(23(26)28-22(20)25)16-7-10-19-17(13-16)11-12-27-24(19)30/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,26,28)(H,27,30)
InChIKeyRCJQIHPBUWSYMW-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.45
Rot. Bonds6

About 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide

4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide (PubChem CID 166094206) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide
PubChem CID166094206
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C24H25FN4O3S/c1-3-29(4-2)33(31,32)18-8-5-15(6-9-18)20-14-21(23(26)28-22(20)25)16-7-10-19-17(13-16)11-12-27-24(19)30/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,26,28)(H,27,30)
InChIKeyRCJQIHPBUWSYMW-UHFFFAOYSA-N
XLogP3.45
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide 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 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide (CID 166094206) is 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1.
What is the InChIKey of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is RCJQIHPBUWSYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-3-29(4-2)33(31,32)18-8-5-15(6-9-18)20-14-21(23(26)28-22(20)25)16-7-10-19-17(13-16)11-12-27-24(19)30/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,26,28)(H,27,30).
What are the key properties of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide?
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 468.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 166094206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).