azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate

C8H18N2O4S — CID 174769426

IUPACazane;(but-2-enoylamino) 2-methylpropane-2-sulfonate
SMILESCC=CC(=O)NOS(=O)(=O)C(C)(C)C.N
InChIInChI=1S/C8H15NO4S.H3N/c1-5-6-7(10)9-13-14(11,12)8(2,3)4;/h5-6H,1-4H3,(H,9,10);1H3
InChIKeyDHIJPWDFSIPWAS-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.90
Rot. Bonds3

About azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate

azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate (PubChem CID 174769426) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Nameazane;(but-2-enoylamino) 2-methylpropane-2-sulfonate
PubChem CID174769426
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Nameazane;(but-2-enoylamino) 2-methylpropane-2-sulfonate
SMILESCC=CC(=O)NOS(=O)(=O)C(C)(C)C.N
InChIInChI=1S/C8H15NO4S.H3N/c1-5-6-7(10)9-13-14(11,12)8(2,3)4;/h5-6H,1-4H3,(H,9,10);1H3
InChIKeyDHIJPWDFSIPWAS-UHFFFAOYSA-N
XLogP0.90
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate?
The IUPAC name of azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate (CID 174769426) is azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate.
What is the SMILES notation for azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate?
The canonical SMILES for azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate is CC=CC(=O)NOS(=O)(=O)C(C)(C)C.N.
What is the InChIKey of azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate?
The InChIKey is DHIJPWDFSIPWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.H3N/c1-5-6-7(10)9-13-14(11,12)8(2,3)4;/h5-6H,1-4H3,(H,9,10);1H3.
What are the key properties of azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate?
azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate has a molecular weight of 238.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate is sourced from PubChem (CID 174769426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).