bis(2-methylprop-2-enoylamino)methanesulfonate

C9H13N2O5S- — CID 140789010

IUPACbis(2-methylprop-2-enoylamino)methanesulfonate
SMILESC=C(C)C(=O)NC(NC(=O)C(=C)C)S(=O)(=O)[O-]
InChIInChI=1S/C9H14N2O5S/c1-5(2)7(12)10-9(17(14,15)16)11-8(13)6(3)4/h9H,1,3H2,2,4H3,(H,10,12)(H,11,13)(H,14,15,16)/p-1
InChIKeyPKEQOXMXJOOXQY-UHFFFAOYSA-M
MW261.28 g/mol
LogP-0.80
Rot. Bonds5

About bis(2-methylprop-2-enoylamino)methanesulfonate

bis(2-methylprop-2-enoylamino)methanesulfonate (PubChem CID 140789010) has the molecular formula C9H13N2O5S- and a molecular weight of 261.28 g/mol. Its IUPAC name is bis(2-methylprop-2-enoylamino)methanesulfonate.

Molecular Properties

Compound Namebis(2-methylprop-2-enoylamino)methanesulfonate
PubChem CID140789010
Molecular FormulaC9H13N2O5S-
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Namebis(2-methylprop-2-enoylamino)methanesulfonate
SMILESC=C(C)C(=O)NC(NC(=O)C(=C)C)S(=O)(=O)[O-]
InChIInChI=1S/C9H14N2O5S/c1-5(2)7(12)10-9(17(14,15)16)11-8(13)6(3)4/h9H,1,3H2,2,4H3,(H,10,12)(H,11,13)(H,14,15,16)/p-1
InChIKeyPKEQOXMXJOOXQY-UHFFFAOYSA-M
XLogP-0.80
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.80
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

sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
CID 23708288
potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 87553000
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
bis(prop-2-enoylamino)methanesulfonate
CID 140789014
2-methyl-N-[(1S)-1-sulfanylethyl]prop-2-enamide
CID 134338956
3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
2-hydroxy-2-(2-methylprop-2-enoylamino)acetic acid
CID 18937473
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
N-[hydroxy(methoxy)methyl]-2-methylprop-2-enamide
CID 54452734
N-[4-(methanesulfonamido)butan-2-yl]-2-methylprop-2-enamide
CID 139973186
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoylamino)methanesulfonate?
The IUPAC name of bis(2-methylprop-2-enoylamino)methanesulfonate (CID 140789010) is bis(2-methylprop-2-enoylamino)methanesulfonate.
What is the SMILES notation for bis(2-methylprop-2-enoylamino)methanesulfonate?
The canonical SMILES for bis(2-methylprop-2-enoylamino)methanesulfonate is C=C(C)C(=O)NC(NC(=O)C(=C)C)S(=O)(=O)[O-].
What is the InChIKey of bis(2-methylprop-2-enoylamino)methanesulfonate?
The InChIKey is PKEQOXMXJOOXQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O5S/c1-5(2)7(12)10-9(17(14,15)16)11-8(13)6(3)4/h9H,1,3H2,2,4H3,(H,10,12)(H,11,13)(H,14,15,16)/p-1.
What are the key properties of bis(2-methylprop-2-enoylamino)methanesulfonate?
bis(2-methylprop-2-enoylamino)methanesulfonate has a molecular weight of 261.28 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoylamino)methanesulfonate is sourced from PubChem (CID 140789010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).