1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C12H17F3N2O5S — CID 90118120

IUPAC1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC1CC1(N)C(=O)NS(=O)(=O)C1(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N2O3S.C2HF3O2/c1-3-7-6-10(7,11)8(13)12-16(14,15)9(2)4-5-9;3-2(4,5)1(6)7/h3,7H,1,4-6,11H2,2H3,(H,12,13);(H,6,7)
InChIKeyXGVJQFLCBGLZAK-UHFFFAOYSA-N
MW358.34 g/mol
LogP0.52
Rot. Bonds4

About 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90118120) has the molecular formula C12H17F3N2O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90118120
Molecular FormulaC12H17F3N2O5S
Molecular Weight358.34 g/mol
Exact Mass358.08
IUPAC Name1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC1CC1(N)C(=O)NS(=O)(=O)C1(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N2O3S.C2HF3O2/c1-3-7-6-10(7,11)8(13)12-16(14,15)9(2)4-5-9;3-2(4,5)1(6)7/h3,7H,1,4-6,11H2,2H3,(H,12,13);(H,6,7)
InChIKeyXGVJQFLCBGLZAK-UHFFFAOYSA-N
XLogP0.52
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 90118120) is 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is C=CC1CC1(N)C(=O)NS(=O)(=O)C1(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XGVJQFLCBGLZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S.C2HF3O2/c1-3-7-6-10(7,11)8(13)12-16(14,15)9(2)4-5-9;3-2(4,5)1(6)7/h3,7H,1,4-6,11H2,2H3,(H,12,13);(H,6,7).
What are the key properties of 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 358.34 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90118120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).