methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate

C21H18N2O5S — CID 90579979

IUPACmethyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1
InChIInChI=1S/C21H18N2O5S/c1-27-21(24)17-9-11-18(12-10-17)29(25,26)23-14-2-3-15-28-19-8-4-6-16-7-5-13-22-20(16)19/h4-13,23H,14-15H2,1H3
InChIKeyHGDKBRJUPQXTFQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.38
Rot. Bonds6

About methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate

methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate (PubChem CID 90579979) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
PubChem CID90579979
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1
InChIInChI=1S/C21H18N2O5S/c1-27-21(24)17-9-11-18(12-10-17)29(25,26)23-14-2-3-15-28-19-8-4-6-16-7-5-13-22-20(16)19/h4-13,23H,14-15H2,1H3
InChIKeyHGDKBRJUPQXTFQ-UHFFFAOYSA-N
XLogP2.38
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate 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-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918
2-fluoro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579949
ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate
CID 56541641
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
CID 90579937
2,4-dichloro-5-methyl-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579967
methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
CID 90578753
methyl 4-[(2-quinolin-8-yloxyacetyl)amino]benzoate
CID 26217849
(E)-2-(4-methylphenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)ethenesulfonamide
CID 90579978
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate (CID 90579979) is methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate?
The InChIKey is HGDKBRJUPQXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-27-21(24)17-9-11-18(12-10-17)29(25,26)23-14-2-3-15-28-19-8-4-6-16-7-5-13-22-20(16)19/h4-13,23H,14-15H2,1H3.
What are the key properties of methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate?
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate has a molecular weight of 410.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 90579979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).