trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide

C13H17N3O3S — CID 59009487

IUPACtrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C13H17N3O3S/c1-3-9-8-13(9,14)12(17)16-20(18,19)11-7-5-4-6-10(11)15-2/h3-7,9,15H,1,8,14H2,2H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyCXXAYAKLMUSMTH-NOZJJQNGSA-N
MW295.36 g/mol
LogP0.44
Rot. Bonds5

About trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide (PubChem CID 59009487) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide
PubChem CID59009487
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nametrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C13H17N3O3S/c1-3-9-8-13(9,14)12(17)16-20(18,19)11-7-5-4-6-10(11)15-2/h3-7,9,15H,1,8,14H2,2H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyCXXAYAKLMUSMTH-NOZJJQNGSA-N
XLogP0.44
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.44
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 trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide (CID 59009487) is trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC.
What is the InChIKey of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The InChIKey is CXXAYAKLMUSMTH-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-9-8-13(9,14)12(17)16-20(18,19)11-7-5-4-6-10(11)15-2/h3-7,9,15H,1,8,14H2,2H3,(H,16,17)/t9-,13-/m1/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 59009487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).