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

C8H18N2O4S — CID 174724043

IUPACazane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C(C)(C)C)S(=O)(=O)O.N
InChIInChI=1S/C8H15NO4S.H3N/c1-5-6(10)9-7(8(2,3)4)14(11,12)13;/h5,7H,1H2,2-4H3,(H,9,10)(H,11,12,13);1H3
InChIKeyCCRQLUBSPYIPPH-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.71
Rot. Bonds3

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

azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 174724043) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID174724043
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Nameazane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C(C)(C)C)S(=O)(=O)O.N
InChIInChI=1S/C8H15NO4S.H3N/c1-5-6(10)9-7(8(2,3)4)14(11,12)13;/h5,7H,1H2,2-4H3,(H,9,10)(H,11,12,13);1H3
InChIKeyCCRQLUBSPYIPPH-UHFFFAOYSA-N
XLogP0.71
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.71
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

azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
CID 141274766
N-(2,2,4-trimethylpentan-3-yl)prop-2-enamide
CID 23505015
1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
CID 122583527
azane;N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146686
N-(3-hydroxy-3-methylbutan-2-yl)prop-2-enamide
CID 130862795
N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146687
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
CID 140562301

Frequently Asked Questions

What is the IUPAC name of azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid (CID 174724043) is azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C(C)(C)C)S(=O)(=O)O.N.
What is the InChIKey of azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is CCRQLUBSPYIPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.H3N/c1-5-6(10)9-7(8(2,3)4)14(11,12)13;/h5,7H,1H2,2-4H3,(H,9,10)(H,11,12,13);1H3.
What are the key properties of azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 174724043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).