(E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide

C9H16N2O4S — CID 160512013

IUPAC(E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide
SMILESC/C=C/C(=O)NS(C)(=O)=O.C/C=C/C(N)=O
InChIInChI=1S/C5H9NO3S.C4H7NO/c1-3-4-5(7)6-10(2,8)9;1-2-3-4(5)6/h3-4H,1-2H3,(H,6,7);2-3H,1H3,(H2,5,6)/b4-3+;3-2+
InChIKeyQTEAARNPUSYSCT-VWJMYZPHSA-N
MW248.30 g/mol
LogP-0.31
Rot. Bonds3

About (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide

(E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide (PubChem CID 160512013) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide.

Molecular Properties

Compound Name(E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide
PubChem CID160512013
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide
SMILESC/C=C/C(=O)NS(C)(=O)=O.C/C=C/C(N)=O
InChIInChI=1S/C5H9NO3S.C4H7NO/c1-3-4-5(7)6-10(2,8)9;1-2-3-4(5)6/h3-4H,1-2H3,(H,6,7);2-3H,1H3,(H2,5,6)/b4-3+;3-2+
InChIKeyQTEAARNPUSYSCT-VWJMYZPHSA-N
XLogP-0.31
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.31
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide?
The IUPAC name of (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide (CID 160512013) is (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide.
What is the SMILES notation for (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide?
The canonical SMILES for (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide is C/C=C/C(=O)NS(C)(=O)=O.C/C=C/C(N)=O.
What is the InChIKey of (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide?
The InChIKey is QTEAARNPUSYSCT-VWJMYZPHSA-N. The full InChI is InChI=1S/C5H9NO3S.C4H7NO/c1-3-4-5(7)6-10(2,8)9;1-2-3-4(5)6/h3-4H,1-2H3,(H,6,7);2-3H,1H3,(H2,5,6)/b4-3+;3-2+.
What are the key properties of (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide?
(E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide has a molecular weight of 248.30 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enamide;(E)-N-methylsulfonylbut-2-enamide is sourced from PubChem (CID 160512013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).