4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C13H12N4O3S — CID 116787704

IUPAC4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H12N4O3S/c14-9-1-2-10-3-5-11(6-4-10)21(19,20)17-12-7-8-13(18)16-15-12/h3-8H,9,14H2,(H,15,17)(H,16,18)
InChIKeyVXWHZBQLNDRTCY-UHFFFAOYSA-N
MW304.33 g/mol
LogP-0.12
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 116787704) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID116787704
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H12N4O3S/c14-9-1-2-10-3-5-11(6-4-10)21(19,20)17-12-7-8-13(18)16-15-12/h3-8H,9,14H2,(H,15,17)(H,16,18)
InChIKeyVXWHZBQLNDRTCY-UHFFFAOYSA-N
XLogP-0.12
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide with MolForge

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Related Compounds

4-(aminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786577
4-(3-aminopropyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081762
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116787510
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096
4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62913617
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
4-(3-aminoprop-1-ynyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 65480976
5-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)thiophene-3-sulfonamide
CID 106081746
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
1-amino-N-(6-oxo-1H-pyridazin-3-yl)propane-2-sulfonamide
CID 116786583

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 116787704) is 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is VXWHZBQLNDRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c14-9-1-2-10-3-5-11(6-4-10)21(19,20)17-12-7-8-13(18)16-15-12/h3-8H,9,14H2,(H,15,17)(H,16,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 304.33 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 116787704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).