N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide

C6H9N3O4S — CID 82531581

IUPACN'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide
SMILESCC(=O)NNC(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C6H9N3O4S/c1-5(10)8-9-6(11)4-14(12,13)3-2-7/h3-4H2,1H3,(H,8,10)(H,9,11)
InChIKeyCFFQWZLSOAFSEM-UHFFFAOYSA-N
MW219.22 g/mol
LogP-1.91
Rot. Bonds3

About N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide

N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide (PubChem CID 82531581) has the molecular formula C6H9N3O4S and a molecular weight of 219.22 g/mol. Its IUPAC name is N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide
PubChem CID82531581
Molecular FormulaC6H9N3O4S
Molecular Weight219.22 g/mol
Exact Mass219.03
IUPAC NameN'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide
SMILESCC(=O)NNC(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C6H9N3O4S/c1-5(10)8-9-6(11)4-14(12,13)3-2-7/h3-4H2,1H3,(H,8,10)(H,9,11)
InChIKeyCFFQWZLSOAFSEM-UHFFFAOYSA-N
XLogP-1.91
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Hydrazinyl-2-oxoethyl)sulfonylmethylsulfonyl]acetohydrazide
CID 2817722
Bis(hydrazinocarbonylmethyl) sulfoxide
CID 129769119
2-Ethylsulfonylacetohydrazide
CID 130710740
2-Methanesulfonylacetohydrazide
CID 20397392
2-Propylsulfonylacetohydrazide
CID 23162551
2-Propylsulfinylacetohydrazide
CID 23162556
3-Ethylsulfonylpropanehydrazide
CID 23162557
3-Methylsulfonylpropanehydrazide
CID 43168565
N'-acetyl-2-methylsulfonylacetohydrazide
CID 130740450
N'-methyl-2-propan-2-ylsulfonylacetohydrazide
CID 137433329
2-methyl-N'-(2-methylsulfonylacetyl)propanehydrazide
CID 156513588
N'-(2-methylsulfonylacetyl)propanehydrazide
CID 167239436

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide?
The IUPAC name of N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide (CID 82531581) is N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide.
What is the SMILES notation for N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide?
The canonical SMILES for N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide is CC(=O)NNC(=O)CS(=O)(=O)CC#N.
What is the InChIKey of N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide?
The InChIKey is CFFQWZLSOAFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4S/c1-5(10)8-9-6(11)4-14(12,13)3-2-7/h3-4H2,1H3,(H,8,10)(H,9,11).
What are the key properties of N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide?
N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide has a molecular weight of 219.22 g/mol, XLogP of -1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-(cyanomethylsulfonyl)acetohydrazide is sourced from PubChem (CID 82531581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).