3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one

C12H16N2O4S — CID 174977752

IUPAC3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one
SMILESC=C1NC1=O.NCCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO3S.C3H3NO/c10-7-6-9(14(11,12)13)8-4-2-1-3-5-8;1-2-3(5)4-2/h1-5,9H,6-7,10H2,(H,11,12,13);1H2,(H,4,5)
InChIKeyZFDZSOGRFZNODP-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.59
Rot. Bonds4

About 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one

3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one (PubChem CID 174977752) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one.

Molecular Properties

Compound Name3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one
PubChem CID174977752
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one
SMILESC=C1NC1=O.NCCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO3S.C3H3NO/c10-7-6-9(14(11,12)13)8-4-2-1-3-5-8;1-2-3(5)4-2/h1-5,9H,6-7,10H2,(H,11,12,13);1H2,(H,4,5)
InChIKeyZFDZSOGRFZNODP-UHFFFAOYSA-N
XLogP0.59
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one?
The IUPAC name of 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one (CID 174977752) is 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one.
What is the SMILES notation for 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one?
The canonical SMILES for 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one is C=C1NC1=O.NCCC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one?
The InChIKey is ZFDZSOGRFZNODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S.C3H3NO/c10-7-6-9(14(11,12)13)8-4-2-1-3-5-8;1-2-3(5)4-2/h1-5,9H,6-7,10H2,(H,11,12,13);1H2,(H,4,5).
What are the key properties of 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one?
3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one has a molecular weight of 284.34 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one is sourced from PubChem (CID 174977752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).