1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C11H15F3N2O5S — CID 67068406

IUPAC1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC1CC1(N)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O3S.C2HF3O2/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;3-2(4,5)1(6)7/h2,6-7H,1,3-5,10H2,(H,11,12);(H,6,7)
InChIKeyVLKNKEWLQPVYTL-UHFFFAOYSA-N
MW344.31 g/mol
LogP0.13
Rot. Bonds4

About 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67068406) has the molecular formula C11H15F3N2O5S and a molecular weight of 344.31 g/mol. Its IUPAC name is 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67068406
Molecular FormulaC11H15F3N2O5S
Molecular Weight344.31 g/mol
Exact Mass344.07
IUPAC Name1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC1CC1(N)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O3S.C2HF3O2/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;3-2(4,5)1(6)7/h2,6-7H,1,3-5,10H2,(H,11,12);(H,6,7)
InChIKeyVLKNKEWLQPVYTL-UHFFFAOYSA-N
XLogP0.13
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 50.13
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-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 67068406) is 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is C=CC1CC1(N)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VLKNKEWLQPVYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S.C2HF3O2/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;3-2(4,5)1(6)7/h2,6-7H,1,3-5,10H2,(H,11,12);(H,6,7).
What are the key properties of 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 344.31 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67068406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).