3-[bis(cyanomethyl)sulfamoyl]propanoic acid

C7H9N3O4S — CID 28773931

IUPAC3-[bis(cyanomethyl)sulfamoyl]propanoic acid
SMILESN#CCN(CC#N)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H9N3O4S/c8-2-4-10(5-3-9)15(13,14)6-1-7(11)12/h1,4-6H2,(H,11,12)
InChIKeyDRXDJWSRLSKOKO-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.86
Rot. Bonds6

About 3-[bis(cyanomethyl)sulfamoyl]propanoic acid

3-[bis(cyanomethyl)sulfamoyl]propanoic acid (PubChem CID 28773931) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 3-[bis(cyanomethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[bis(cyanomethyl)sulfamoyl]propanoic acid
PubChem CID28773931
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name3-[bis(cyanomethyl)sulfamoyl]propanoic acid
SMILESN#CCN(CC#N)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H9N3O4S/c8-2-4-10(5-3-9)15(13,14)6-1-7(11)12/h1,4-6H2,(H,11,12)
InChIKeyDRXDJWSRLSKOKO-UHFFFAOYSA-N
XLogP-0.86
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Dipropylsulfamoyl)propanoic acid
CID 24253495
2-(Dipropylsulfamoyl)propanoic acid
CID 57944979
3-(Aziridin-1-ylsulfonyl)propanoic acid
CID 130470203
3-(Diethylsulfamoyl)propanoic acid
CID 24253474
3-[Methyl(propan-2-yl)sulfamoyl]propanoic acid
CID 28773533
4-[Bis(cyanomethyl)sulfamoyl]butanoic acid
CID 28773933
2-[Bis(cyanomethyl)sulfamoyl]acetic acid
CID 28773935
3-[2-Cyanoethyl(methyl)sulfamoyl]propanoic acid
CID 28774352
4-[2-Cyanoethyl(methyl)sulfamoyl]butanoic acid
CID 28774354
2-[2-Cyanoethyl(methyl)sulfamoyl]acetic acid
CID 28774356
3-[Ethyl(ethylsulfonyl)amino]propanoic acid
CID 39242292
4-[Ethyl(methyl)sulfamoyl]butanoic acid
CID 43263314

Frequently Asked Questions

What is the IUPAC name of 3-[bis(cyanomethyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[bis(cyanomethyl)sulfamoyl]propanoic acid (CID 28773931) is 3-[bis(cyanomethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[bis(cyanomethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[bis(cyanomethyl)sulfamoyl]propanoic acid is N#CCN(CC#N)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[bis(cyanomethyl)sulfamoyl]propanoic acid?
The InChIKey is DRXDJWSRLSKOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c8-2-4-10(5-3-9)15(13,14)6-1-7(11)12/h1,4-6H2,(H,11,12).
What are the key properties of 3-[bis(cyanomethyl)sulfamoyl]propanoic acid?
3-[bis(cyanomethyl)sulfamoyl]propanoic acid has a molecular weight of 231.23 g/mol, XLogP of -0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyanomethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 28773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).