4-[bis(cyanomethyl)sulfamoyl]butanoic acid

C8H11N3O4S — CID 28773933

IUPAC4-[bis(cyanomethyl)sulfamoyl]butanoic acid
SMILESN#CCN(CC#N)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C8H11N3O4S/c9-3-5-11(6-4-10)16(14,15)7-1-2-8(12)13/h1-2,5-7H2,(H,12,13)
InChIKeyXJDULZPCEWTXAE-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.47
Rot. Bonds7

About 4-[bis(cyanomethyl)sulfamoyl]butanoic acid

4-[bis(cyanomethyl)sulfamoyl]butanoic acid (PubChem CID 28773933) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-[bis(cyanomethyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[bis(cyanomethyl)sulfamoyl]butanoic acid
PubChem CID28773933
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name4-[bis(cyanomethyl)sulfamoyl]butanoic acid
SMILESN#CCN(CC#N)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C8H11N3O4S/c9-3-5-11(6-4-10)16(14,15)7-1-2-8(12)13/h1-2,5-7H2,(H,12,13)
InChIKeyXJDULZPCEWTXAE-UHFFFAOYSA-N
XLogP-0.47
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.47
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 4-[bis(cyanomethyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[bis(cyanomethyl)sulfamoyl]butanoic acid (CID 28773933) is 4-[bis(cyanomethyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[bis(cyanomethyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[bis(cyanomethyl)sulfamoyl]butanoic acid is N#CCN(CC#N)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[bis(cyanomethyl)sulfamoyl]butanoic acid?
The InChIKey is XJDULZPCEWTXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c9-3-5-11(6-4-10)16(14,15)7-1-2-8(12)13/h1-2,5-7H2,(H,12,13).
What are the key properties of 4-[bis(cyanomethyl)sulfamoyl]butanoic acid?
4-[bis(cyanomethyl)sulfamoyl]butanoic acid has a molecular weight of 245.26 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyanomethyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 28773933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).