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

C15H21N3O3S — CID 59009581

IUPACtrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC(C)C
InChIInChI=1S/C15H21N3O3S/c1-4-11-9-15(11,16)14(19)18-22(20,21)13-8-6-5-7-12(13)17-10(2)3/h4-8,10-11,17H,1,9,16H2,2-3H3,(H,18,19)/t11-,15-/m1/s1
InChIKeyIFRCMNWFRJPWGE-IAQYHMDHSA-N
MW323.42 g/mol
LogP1.22
Rot. Bonds6

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

trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide (PubChem CID 59009581) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide
PubChem CID59009581
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nametrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC(C)C
InChIInChI=1S/C15H21N3O3S/c1-4-11-9-15(11,16)14(19)18-22(20,21)13-8-6-5-7-12(13)17-10(2)3/h4-8,10-11,17H,1,9,16H2,2-3H3,(H,18,19)/t11-,15-/m1/s1
InChIKeyIFRCMNWFRJPWGE-IAQYHMDHSA-N
XLogP1.22
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.22
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-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide (CID 59009581) is trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC(C)C.
What is the InChIKey of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The InChIKey is IFRCMNWFRJPWGE-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-4-11-9-15(11,16)14(19)18-22(20,21)13-8-6-5-7-12(13)17-10(2)3/h4-8,10-11,17H,1,9,16H2,2-3H3,(H,18,19)/t11-,15-/m1/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 1.22, 6 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-(propan-2-ylamino)phenyl]sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 59009581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).