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

C18H27N3O3S — CID 143643311

IUPACtrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCCCCC
InChIInChI=1S/C18H27N3O3S/c1-3-5-6-9-12-20-15-10-7-8-11-16(15)25(23,24)21-17(22)18(19)13-14(18)4-2/h4,7-8,10-11,14,20H,2-3,5-6,9,12-13,19H2,1H3,(H,21,22)/t14-,18-/m1/s1
InChIKeyQXHMCFXUTRBFMK-RDTXWAMCSA-N
MW365.50 g/mol
LogP2.39
Rot. Bonds10

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

trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide (PubChem CID 143643311) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide
PubChem CID143643311
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Nametrans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCCCCC
InChIInChI=1S/C18H27N3O3S/c1-3-5-6-9-12-20-15-10-7-8-11-16(15)25(23,24)21-17(22)18(19)13-14(18)4-2/h4,7-8,10-11,14,20H,2-3,5-6,9,12-13,19H2,1H3,(H,21,22)/t14-,18-/m1/s1
InChIKeyQXHMCFXUTRBFMK-RDTXWAMCSA-N
XLogP2.39
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide (CID 143643311) is trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCCCCC.
What is the InChIKey of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
The InChIKey is QXHMCFXUTRBFMK-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-3-5-6-9-12-20-15-10-7-8-11-16(15)25(23,24)21-17(22)18(19)13-14(18)4-2/h4,7-8,10-11,14,20H,2-3,5-6,9,12-13,19H2,1H3,(H,21,22)/t14-,18-/m1/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 2.39, 10 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-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 143643311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).