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'}

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Related Compounds

azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
CID 87974912
CID 87974912
3-ethoxy-1-phenylpropane-1-sulfonic acid
CID 88640689
(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid
CID 88669062
(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
CID 129359835
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
CID 131865305
CID 131865305
3-amino-1-phenylpentane-1-sulfonic acid
CID 58052680
methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate
CID 64697632
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608
2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid
CID 149433485
3-amino-1-phenylpropan-1-ol;hydrochloride
CID 13013905

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).