azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid

C7H16N2O4S — CID 87438515

IUPACazane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
SMILESC=CC(=O)N(C)CC(C)S(=O)(=O)O.N
InChIInChI=1S/C7H13NO4S.H3N/c1-4-7(9)8(3)5-6(2)13(10,11)12;/h4,6H,1,5H2,2-3H3,(H,10,11,12);1H3
InChIKeyWESFVFMFAONWBG-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.07
Rot. Bonds4

About azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid

azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid (PubChem CID 87438515) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid.

Molecular Properties

Compound Nameazane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
PubChem CID87438515
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Nameazane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
SMILESC=CC(=O)N(C)CC(C)S(=O)(=O)O.N
InChIInChI=1S/C7H13NO4S.H3N/c1-4-7(9)8(3)5-6(2)13(10,11)12;/h4,6H,1,5H2,2-3H3,(H,10,11,12);1H3
InChIKeyWESFVFMFAONWBG-UHFFFAOYSA-N
XLogP0.07
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
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'}

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Related Compounds

azane;1-ethenylpyrrolidin-2-one;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
CID 146418341
N-(2-aminopropyl)-N-methylprop-2-enamide
CID 130563514
N,2-dimethyl-3-[methyl(prop-2-enoyl)amino]propanamide
CID 106915065
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028
N-methyl-N-(3-sulfanylbutyl)prop-2-enamide
CID 141133278
2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
CID 23496741
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
N-methyl-N-(sulfanylmethyl)prop-2-enamide
CID 170148935
3-[methyl(prop-2-enoyl)amino]propyl 2-methylpropanoate
CID 134486156
N-(2-ethylhexyl)-N-methylprop-2-enamide
CID 150337538
N-[(E)-2-ethyl-5,5-dimethylhex-3-enyl]-N-methylprop-2-enamide
CID 171093206
N-methyl-N-[2-(methylamino)hexyl]prop-2-enamide
CID 166807925

Frequently Asked Questions

What is the IUPAC name of azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
The IUPAC name of azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid (CID 87438515) is azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid.
What is the SMILES notation for azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
The canonical SMILES for azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid is C=CC(=O)N(C)CC(C)S(=O)(=O)O.N.
What is the InChIKey of azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
The InChIKey is WESFVFMFAONWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.H3N/c1-4-7(9)8(3)5-6(2)13(10,11)12;/h4,6H,1,5H2,2-3H3,(H,10,11,12);1H3.
What are the key properties of azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid is sourced from PubChem (CID 87438515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).