2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid

C11H18N2O5S — CID 163211981

IUPAC2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(NC(=O)C=C)(C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C11H18N2O5S/c1-6-8(14)12-11(10(3,4)5,19(16,17)18)13-9(15)7-2/h6-7H,1-2H2,3-5H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyBISKFQBDUKJLSR-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.18
Rot. Bonds5

About 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid

2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 163211981) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID163211981
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(NC(=O)C=C)(C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C11H18N2O5S/c1-6-8(14)12-11(10(3,4)5,19(16,17)18)13-9(15)7-2/h6-7H,1-2H2,3-5H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyBISKFQBDUKJLSR-UHFFFAOYSA-N
XLogP0.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
N-tert-butylprop-2-enamide;sulfane
CID 158648389
N-(1,1,1-trifluoro-2-methylpropan-2-yl)prop-2-enamide
CID 130949338
3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
CID 122583527
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid (CID 163211981) is 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(NC(=O)C=C)(C(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is BISKFQBDUKJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-6-8(14)12-11(10(3,4)5,19(16,17)18)13-9(15)7-2/h6-7H,1-2H2,3-5H3,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid?
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 290.34 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163211981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).