bis(prop-2-enoylamino)methanesulfonate

C7H9N2O5S- — CID 140789014

IUPACbis(prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NC(NC(=O)C=C)S(=O)(=O)[O-]
InChIInChI=1S/C7H10N2O5S/c1-3-5(10)8-7(15(12,13)14)9-6(11)4-2/h3-4,7H,1-2H2,(H,8,10)(H,9,11)(H,12,13,14)/p-1
InChIKeySTZXYVJGAOVALB-UHFFFAOYSA-M
MW233.22 g/mol
LogP-1.58
Rot. Bonds5

About bis(prop-2-enoylamino)methanesulfonate

bis(prop-2-enoylamino)methanesulfonate (PubChem CID 140789014) has the molecular formula C7H9N2O5S- and a molecular weight of 233.22 g/mol. Its IUPAC name is bis(prop-2-enoylamino)methanesulfonate.

Molecular Properties

Compound Namebis(prop-2-enoylamino)methanesulfonate
PubChem CID140789014
Molecular FormulaC7H9N2O5S-
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Namebis(prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NC(NC(=O)C=C)S(=O)(=O)[O-]
InChIInChI=1S/C7H10N2O5S/c1-3-5(10)8-7(15(12,13)14)9-6(11)4-2/h3-4,7H,1-2H2,(H,8,10)(H,9,11)(H,12,13,14)/p-1
InChIKeySTZXYVJGAOVALB-UHFFFAOYSA-M
XLogP-1.58
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
2-(prop-2-enoylamino)butane-1-sulfonate
CID 19690629
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
(2R)-2-hydroxy-2-(prop-2-enoylamino)acetate
CID 6931091
sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enoylamino)methanesulfonate?
The IUPAC name of bis(prop-2-enoylamino)methanesulfonate (CID 140789014) is bis(prop-2-enoylamino)methanesulfonate.
What is the SMILES notation for bis(prop-2-enoylamino)methanesulfonate?
The canonical SMILES for bis(prop-2-enoylamino)methanesulfonate is C=CC(=O)NC(NC(=O)C=C)S(=O)(=O)[O-].
What is the InChIKey of bis(prop-2-enoylamino)methanesulfonate?
The InChIKey is STZXYVJGAOVALB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N2O5S/c1-3-5(10)8-7(15(12,13)14)9-6(11)4-2/h3-4,7H,1-2H2,(H,8,10)(H,9,11)(H,12,13,14)/p-1.
What are the key properties of bis(prop-2-enoylamino)methanesulfonate?
bis(prop-2-enoylamino)methanesulfonate has a molecular weight of 233.22 g/mol, XLogP of -1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enoylamino)methanesulfonate is sourced from PubChem (CID 140789014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).