diethylaminosulfamic acid

C4H12N2O3S — CID 87969127

IUPACdiethylaminosulfamic acid
SMILESCCN(CC)NS(=O)(=O)O
InChIInChI=1S/C4H12N2O3S/c1-3-6(4-2)5-10(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyOBDKXNYFLGEVOM-UHFFFAOYSA-N
MW168.22 g/mol
LogP-0.36
Rot. Bonds4

About diethylaminosulfamic acid

diethylaminosulfamic acid (PubChem CID 87969127) has the molecular formula C4H12N2O3S and a molecular weight of 168.22 g/mol. Its IUPAC name is diethylaminosulfamic acid.

Molecular Properties

Compound Namediethylaminosulfamic acid
PubChem CID87969127
Molecular FormulaC4H12N2O3S
Molecular Weight168.22 g/mol
Exact Mass168.06
IUPAC Namediethylaminosulfamic acid
SMILESCCN(CC)NS(=O)(=O)O
InChIInChI=1S/C4H12N2O3S/c1-3-6(4-2)5-10(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyOBDKXNYFLGEVOM-UHFFFAOYSA-N
XLogP-0.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylaminosulfamic acid?
The IUPAC name of diethylaminosulfamic acid (CID 87969127) is diethylaminosulfamic acid.
What is the SMILES notation for diethylaminosulfamic acid?
The canonical SMILES for diethylaminosulfamic acid is CCN(CC)NS(=O)(=O)O.
What is the InChIKey of diethylaminosulfamic acid?
The InChIKey is OBDKXNYFLGEVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O3S/c1-3-6(4-2)5-10(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of diethylaminosulfamic acid?
diethylaminosulfamic acid has a molecular weight of 168.22 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylaminosulfamic acid is sourced from PubChem (CID 87969127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).