2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide

C11H13F2N3O2S — CID 83023748

IUPAC2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
SMILESCN(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C11H13F2N3O2S/c1-16(2)15-19(17,18)11-8(4-3-5-14)6-9(12)7-10(11)13/h6-7,15H,5,14H2,1-2H3
InChIKeyAPWJKZXYFGNUNQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.03
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide

2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide (PubChem CID 83023748) has the molecular formula C11H13F2N3O2S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
PubChem CID83023748
Molecular FormulaC11H13F2N3O2S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
SMILESCN(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C11H13F2N3O2S/c1-16(2)15-19(17,18)11-8(4-3-5-14)6-9(12)7-10(11)13/h6-7,15H,5,14H2,1-2H3
InChIKeyAPWJKZXYFGNUNQ-UHFFFAOYSA-N
XLogP0.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide (CID 83023748) is 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide is CN(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide?
The InChIKey is APWJKZXYFGNUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2S/c1-16(2)15-19(17,18)11-8(4-3-5-14)6-9(12)7-10(11)13/h6-7,15H,5,14H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide?
2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide has a molecular weight of 289.31 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide is sourced from PubChem (CID 83023748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).