(E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide

C6H12N2O3S — CID 164659861

IUPAC(E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide
SMILESC/C(=C\CN)C(=O)NS(C)(=O)=O
InChIInChI=1S/C6H12N2O3S/c1-5(3-4-7)6(9)8-12(2,10)11/h3H,4,7H2,1-2H3,(H,8,9)/b5-3+
InChIKeyKAXUSORLHLEKSU-HWKANZROSA-N
MW192.24 g/mol
LogP-1.03
Rot. Bonds3

About (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide

(E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide (PubChem CID 164659861) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide
PubChem CID164659861
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide
SMILESC/C(=C\CN)C(=O)NS(C)(=O)=O
InChIInChI=1S/C6H12N2O3S/c1-5(3-4-7)6(9)8-12(2,10)11/h3H,4,7H2,1-2H3,(H,8,9)/b5-3+
InChIKeyKAXUSORLHLEKSU-HWKANZROSA-N
XLogP-1.03
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-amino-N-methylsulfonylbut-2-enamide
CID 130533357
(Z)-2-methyl-N-methylsulfonylbut-2-enamide
CID 133622380
(E)-4-amino-N-[dimethyl(oxo)-lambda6-sulfanylidene]but-2-enamide
CID 133629818
4-Amino-n-[dimethyl(oxo)-lambda6-sulfanylidene]-2-methylbut-2-enamide
CID 164659860

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide?
The IUPAC name of (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide (CID 164659861) is (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide.
What is the SMILES notation for (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide?
The canonical SMILES for (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide is C/C(=C\CN)C(=O)NS(C)(=O)=O.
What is the InChIKey of (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide?
The InChIKey is KAXUSORLHLEKSU-HWKANZROSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-5(3-4-7)6(9)8-12(2,10)11/h3H,4,7H2,1-2H3,(H,8,9)/b5-3+.
What are the key properties of (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide?
(E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide has a molecular weight of 192.24 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2-methyl-N-methylsulfonylbut-2-enamide is sourced from PubChem (CID 164659861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).