3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide

C19H14ClFN2O3S — CID 90580360

IUPAC3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc2cccnc2c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClFN2O3S/c20-17-13-16(7-8-18(17)21)27(24,25)23-10-1-2-11-26-15-6-5-14-4-3-9-22-19(14)12-15/h3-9,12-13,23H,10-11H2
InChIKeyYHEAEFFCHVQXDW-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.39
Rot. Bonds5

About 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide

3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide (PubChem CID 90580360) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
PubChem CID90580360
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc2cccnc2c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClFN2O3S/c20-17-13-16(7-8-18(17)21)27(24,25)23-10-1-2-11-26-15-6-5-14-4-3-9-22-19(14)12-15/h3-9,12-13,23H,10-11H2
InChIKeyYHEAEFFCHVQXDW-UHFFFAOYSA-N
XLogP3.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90580361
5-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580362
N-[4-(4-quinolin-7-yloxybut-2-ynylsulfamoyl)phenyl]acetamide
CID 90580327
3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580365
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
CID 90552885
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide (CID 90580360) is 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide is O=S(=O)(NCC#CCOc1ccc2cccnc2c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
The InChIKey is YHEAEFFCHVQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c20-17-13-16(7-8-18(17)21)27(24,25)23-10-1-2-11-26-15-6-5-14-4-3-9-22-19(14)12-15/h3-9,12-13,23H,10-11H2.
What are the key properties of 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide has a molecular weight of 404.85 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 90580360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).