2-[bis(cyanomethyl)sulfamoyl]acetic acid

C6H7N3O4S — CID 28773935

IUPAC2-[bis(cyanomethyl)sulfamoyl]acetic acid
SMILESN#CCN(CC#N)S(=O)(=O)CC(=O)O
InChIInChI=1S/C6H7N3O4S/c7-1-3-9(4-2-8)14(12,13)5-6(10)11/h3-5H2,(H,10,11)
InChIKeyRVMXFHNRITVHCF-UHFFFAOYSA-N
MW217.21 g/mol
LogP-1.25
Rot. Bonds5

About 2-[bis(cyanomethyl)sulfamoyl]acetic acid

2-[bis(cyanomethyl)sulfamoyl]acetic acid (PubChem CID 28773935) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[bis(cyanomethyl)sulfamoyl]acetic acid
PubChem CID28773935
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Name2-[bis(cyanomethyl)sulfamoyl]acetic acid
SMILESN#CCN(CC#N)S(=O)(=O)CC(=O)O
InChIInChI=1S/C6H7N3O4S/c7-1-3-9(4-2-8)14(12,13)5-6(10)11/h3-5H2,(H,10,11)
InChIKeyRVMXFHNRITVHCF-UHFFFAOYSA-N
XLogP-1.25
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[bis(cyanomethyl)sulfamoyl]acetic acid (CID 28773935) is 2-[bis(cyanomethyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[bis(cyanomethyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[bis(cyanomethyl)sulfamoyl]acetic acid is N#CCN(CC#N)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[bis(cyanomethyl)sulfamoyl]acetic acid?
The InChIKey is RVMXFHNRITVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c7-1-3-9(4-2-8)14(12,13)5-6(10)11/h3-5H2,(H,10,11).
What are the key properties of 2-[bis(cyanomethyl)sulfamoyl]acetic acid?
2-[bis(cyanomethyl)sulfamoyl]acetic acid has a molecular weight of 217.21 g/mol, XLogP of -1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)sulfamoyl]acetic acid is sourced from PubChem (CID 28773935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).