(E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide

C10H19N3O3S — CID 90066055

IUPAC(E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide
SMILESCNC(=O)/C=C/CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19N3O3S/c1-11-10(14)4-3-5-12-6-8-13(9-7-12)17(2,15)16/h3-4H,5-9H2,1-2H3,(H,11,14)/b4-3+
InChIKeyRHRCABULUXGZBG-ONEGZZNKSA-N
MW261.35 g/mol
LogP-1.13
Rot. Bonds4

About (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide

(E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide (PubChem CID 90066055) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide
PubChem CID90066055
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name(E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide
SMILESCNC(=O)/C=C/CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19N3O3S/c1-11-10(14)4-3-5-12-6-8-13(9-7-12)17(2,15)16/h3-4H,5-9H2,1-2H3,(H,11,14)/b4-3+
InChIKeyRHRCABULUXGZBG-ONEGZZNKSA-N
XLogP-1.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
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)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide (CID 90066055) is (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide is CNC(=O)/C=C/CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide?
The InChIKey is RHRCABULUXGZBG-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-11-10(14)4-3-5-12-6-8-13(9-7-12)17(2,15)16/h3-4H,5-9H2,1-2H3,(H,11,14)/b4-3+.
What are the key properties of (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide?
(E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide has a molecular weight of 261.35 g/mol, XLogP of -1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 90066055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).