5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide

C12H12N4O3S2 — CID 114913935

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1cnns1
InChIInChI=1S/C12H12N4O3S2/c1-19-10-5-4-9(3-2-6-13)7-11(10)21(17,18)15-12-8-14-16-20-12/h4-5,7-8,15H,6,13H2,1H3
InChIKeyZEMZUCMSPIFMOF-UHFFFAOYSA-N
MW324.39 g/mol
LogP0.66
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 114913935) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID114913935
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1cnns1
InChIInChI=1S/C12H12N4O3S2/c1-19-10-5-4-9(3-2-6-13)7-11(10)21(17,18)15-12-8-14-16-20-12/h4-5,7-8,15H,6,13H2,1H3
InChIKeyZEMZUCMSPIFMOF-UHFFFAOYSA-N
XLogP0.66
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913949
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652863
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
5-cyano-2-methyl-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912630
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
CID 80713056
4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913885
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 116529690

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide (CID 114913935) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)Nc1cnns1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ZEMZUCMSPIFMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-19-10-5-4-9(3-2-6-13)7-11(10)21(17,18)15-12-8-14-16-20-12/h4-5,7-8,15H,6,13H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 324.39 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).