2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide

C11H17FN2O3S — CID 139381515

IUPAC2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESC=C(F)/C=C(/C1CC1C(=O)NS(C)(=O)=O)N(C)C
InChIInChI=1S/C11H17FN2O3S/c1-7(12)5-10(14(2)3)8-6-9(8)11(15)13-18(4,16)17/h5,8-9H,1,6H2,2-4H3,(H,13,15)/b10-5-
InChIKeyVEBLCUGJQJQNPY-YHYXMXQVSA-N
MW276.33 g/mol
LogP0.63
Rot. Bonds5

About 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide

2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 139381515) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID139381515
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESC=C(F)/C=C(/C1CC1C(=O)NS(C)(=O)=O)N(C)C
InChIInChI=1S/C11H17FN2O3S/c1-7(12)5-10(14(2)3)8-6-9(8)11(15)13-18(4,16)17/h5,8-9H,1,6H2,2-4H3,(H,13,15)/b10-5-
InChIKeyVEBLCUGJQJQNPY-YHYXMXQVSA-N
XLogP0.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide (CID 139381515) is 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide is C=C(F)/C=C(/C1CC1C(=O)NS(C)(=O)=O)N(C)C.
What is the InChIKey of 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is VEBLCUGJQJQNPY-YHYXMXQVSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-7(12)5-10(14(2)3)8-6-9(8)11(15)13-18(4,16)17/h5,8-9H,1,6H2,2-4H3,(H,13,15)/b10-5-.
What are the key properties of 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide?
2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 276.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-(dimethylamino)-3-fluorobuta-1,3-dienyl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 139381515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).