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

C13H13N3O4S — CID 62903779

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1ccon1
InChIInChI=1S/C13H13N3O4S/c1-19-11-5-4-10(3-2-7-14)9-12(11)21(17,18)16-13-6-8-20-15-13/h4-6,8-9H,7,14H2,1H3,(H,15,16)
InChIKeyWEVOGPLHPCJHBZ-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.79
Rot. Bonds4

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

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 62903779) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID62903779
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1ccon1
InChIInChI=1S/C13H13N3O4S/c1-19-11-5-4-10(3-2-7-14)9-12(11)21(17,18)16-13-6-8-20-15-13/h4-6,8-9H,7,14H2,1H3,(H,15,16)
InChIKeyWEVOGPLHPCJHBZ-UHFFFAOYSA-N
XLogP0.79
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylbenzenesulfonamide
CID 54926911
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913949
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
N-[4-methoxy-3-(1,2-oxazol-3-ylsulfamoyl)phenyl]acetamide
CID 51699029
4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903611
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
CID 80713056
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 62902537
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 55131063
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide (CID 62903779) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)Nc1ccon1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is WEVOGPLHPCJHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-19-11-5-4-10(3-2-7-14)9-12(11)21(17,18)16-13-6-8-20-15-13/h4-6,8-9H,7,14H2,1H3,(H,15,16).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 62903779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).