azane;2-(prop-2-enoylamino)butane-2-sulfonic acid

C7H16N2O4S — CID 174864476

IUPACazane;2-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=CC(=O)NC(C)(CC)S(=O)(=O)O.N
InChIInChI=1S/C7H13NO4S.H3N/c1-4-6(9)8-7(3,5-2)13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3
InChIKeyFSIXZDALQOXLGW-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.46
Rot. Bonds4

About azane;2-(prop-2-enoylamino)butane-2-sulfonic acid

azane;2-(prop-2-enoylamino)butane-2-sulfonic acid (PubChem CID 174864476) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is azane;2-(prop-2-enoylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Nameazane;2-(prop-2-enoylamino)butane-2-sulfonic acid
PubChem CID174864476
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Nameazane;2-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=CC(=O)NC(C)(CC)S(=O)(=O)O.N
InChIInChI=1S/C7H13NO4S.H3N/c1-4-6(9)8-7(3,5-2)13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3
InChIKeyFSIXZDALQOXLGW-UHFFFAOYSA-N
XLogP0.46
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.46
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'}

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Related Compounds

2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
CID 87757557
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
propyl 2-(prop-2-enoylamino)pentane-2-sulfonate
CID 175545774
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360

Frequently Asked Questions

What is the IUPAC name of azane;2-(prop-2-enoylamino)butane-2-sulfonic acid?
The IUPAC name of azane;2-(prop-2-enoylamino)butane-2-sulfonic acid (CID 174864476) is azane;2-(prop-2-enoylamino)butane-2-sulfonic acid.
What is the SMILES notation for azane;2-(prop-2-enoylamino)butane-2-sulfonic acid?
The canonical SMILES for azane;2-(prop-2-enoylamino)butane-2-sulfonic acid is C=CC(=O)NC(C)(CC)S(=O)(=O)O.N.
What is the InChIKey of azane;2-(prop-2-enoylamino)butane-2-sulfonic acid?
The InChIKey is FSIXZDALQOXLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.H3N/c1-4-6(9)8-7(3,5-2)13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3.
What are the key properties of azane;2-(prop-2-enoylamino)butane-2-sulfonic acid?
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(prop-2-enoylamino)butane-2-sulfonic acid is sourced from PubChem (CID 174864476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).