1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C14H22N2O4S — CID 123720265

IUPAC1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCC=CC1CC1(NC(C)=O)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-11-9-14(11,15-10(2)17)12(18)16-21(19,20)13(3)7-8-13/h5-6,11H,4,7-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyZIVGSNDMDWYZIU-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.85
Rot. Bonds6

About 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 123720265) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID123720265
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCC=CC1CC1(NC(C)=O)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-11-9-14(11,15-10(2)17)12(18)16-21(19,20)13(3)7-8-13/h5-6,11H,4,7-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyZIVGSNDMDWYZIU-UHFFFAOYSA-N
XLogP0.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 123720265) is 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CCC=CC1CC1(NC(C)=O)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is ZIVGSNDMDWYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-6-11-9-14(11,15-10(2)17)12(18)16-21(19,20)13(3)7-8-13/h5-6,11H,4,7-9H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 123720265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).