4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide

C19H15N3O5S — CID 90579918

IUPAC4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1
InChIInChI=1S/C19H15N3O5S/c23-22(24)16-8-10-17(11-9-16)28(25,26)21-13-1-2-14-27-18-7-3-5-15-6-4-12-20-19(15)18/h3-12,21H,13-14H2
InChIKeyHVYZLOUYKZWSQH-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.50
Rot. Bonds6

About 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide

4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide (PubChem CID 90579918) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
PubChem CID90579918
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1
InChIInChI=1S/C19H15N3O5S/c23-22(24)16-8-10-17(11-9-16)28(25,26)21-13-1-2-14-27-18-7-3-5-15-6-4-12-20-19(15)18/h3-12,21H,13-14H2
InChIKeyHVYZLOUYKZWSQH-UHFFFAOYSA-N
XLogP2.50
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-nitro-N-(4-quinolin-8-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

methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
2-fluoro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579949
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
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
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
CID 90574682
(E)-2-(4-methylphenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)ethenesulfonamide
CID 90579978
N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide (CID 90579918) is 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC#CCOc2cccc3cccnc23)cc1.
What is the InChIKey of 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide?
The InChIKey is HVYZLOUYKZWSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c23-22(24)16-8-10-17(11-9-16)28(25,26)21-13-1-2-14-27-18-7-3-5-15-6-4-12-20-19(15)18/h3-12,21H,13-14H2.
What are the key properties of 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide?
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide has a molecular weight of 397.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 90579918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).