2-(methylcarbamoylamino)ethanesulfonic acid

C4H10N2O4S — CID 13484152

IUPAC2-(methylcarbamoylamino)ethanesulfonic acid
SMILESCNC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O4S/c1-5-4(7)6-2-3-11(8,9)10/h2-3H2,1H3,(H2,5,6,7)(H,8,9,10)
InChIKeyKRAFRKZMAMTFDQ-UHFFFAOYSA-N
MW182.20 g/mol
LogP-1.20
Rot. Bonds3

About 2-(methylcarbamoylamino)ethanesulfonic acid

2-(methylcarbamoylamino)ethanesulfonic acid (PubChem CID 13484152) has the molecular formula C4H10N2O4S and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-(methylcarbamoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(methylcarbamoylamino)ethanesulfonic acid
PubChem CID13484152
Molecular FormulaC4H10N2O4S
Molecular Weight182.20 g/mol
Exact Mass182.04
IUPAC Name2-(methylcarbamoylamino)ethanesulfonic acid
SMILESCNC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O4S/c1-5-4(7)6-2-3-11(8,9)10/h2-3H2,1H3,(H2,5,6,7)(H,8,9,10)
InChIKeyKRAFRKZMAMTFDQ-UHFFFAOYSA-N
XLogP-1.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoylamino)ethanesulfonic acid?
The IUPAC name of 2-(methylcarbamoylamino)ethanesulfonic acid (CID 13484152) is 2-(methylcarbamoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(methylcarbamoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(methylcarbamoylamino)ethanesulfonic acid is CNC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(methylcarbamoylamino)ethanesulfonic acid?
The InChIKey is KRAFRKZMAMTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O4S/c1-5-4(7)6-2-3-11(8,9)10/h2-3H2,1H3,(H2,5,6,7)(H,8,9,10).
What are the key properties of 2-(methylcarbamoylamino)ethanesulfonic acid?
2-(methylcarbamoylamino)ethanesulfonic acid has a molecular weight of 182.20 g/mol, XLogP of -1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoylamino)ethanesulfonic acid is sourced from PubChem (CID 13484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).