(E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide

C9H17NO3S — CID 176862470

IUPAC(E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide
SMILESCC(C)S(=O)(=O)C/C=C/C(=O)N(C)C
InChIInChI=1S/C9H17NO3S/c1-8(2)14(12,13)7-5-6-9(11)10(3)4/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyZUQLWGCUFJVISA-AATRIKPKSA-N
MW219.31 g/mol
LogP0.45
Rot. Bonds4

About (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide

(E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide (PubChem CID 176862470) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide
PubChem CID176862470
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide
SMILESCC(C)S(=O)(=O)C/C=C/C(=O)N(C)C
InChIInChI=1S/C9H17NO3S/c1-8(2)14(12,13)7-5-6-9(11)10(3)4/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyZUQLWGCUFJVISA-AATRIKPKSA-N
XLogP0.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide (CID 176862470) is (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide is CC(C)S(=O)(=O)C/C=C/C(=O)N(C)C.
What is the InChIKey of (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide?
The InChIKey is ZUQLWGCUFJVISA-AATRIKPKSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-8(2)14(12,13)7-5-6-9(11)10(3)4/h5-6,8H,7H2,1-4H3/b6-5+.
What are the key properties of (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide?
(E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide has a molecular weight of 219.31 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-propan-2-ylsulfonylbut-2-enamide is sourced from PubChem (CID 176862470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).