trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide

C17H30N2O3S — CID 59009607

IUPACtrans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CCCCC1NC)C(C)(C)C
InChIInChI=1S/C17H30N2O3S/c1-6-12-11-17(12,16(2,3)4)15(20)19-23(21,22)14-10-8-7-9-13(14)18-5/h6,12-14,18H,1,7-11H2,2-5H3,(H,19,20)/t12-,13?,14?,17-/m1/s1
InChIKeyZEIHSZGXVHXVTI-QROZZAMVSA-N
MW342.51 g/mol
LogP2.20
Rot. Bonds5

About trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide

trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide (PubChem CID 59009607) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide
PubChem CID59009607
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Nametrans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CCCCC1NC)C(C)(C)C
InChIInChI=1S/C17H30N2O3S/c1-6-12-11-17(12,16(2,3)4)15(20)19-23(21,22)14-10-8-7-9-13(14)18-5/h6,12-14,18H,1,7-11H2,2-5H3,(H,19,20)/t12-,13?,14?,17-/m1/s1
InChIKeyZEIHSZGXVHXVTI-QROZZAMVSA-N
XLogP2.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide (CID 59009607) is trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CCCCC1NC)C(C)(C)C.
What is the InChIKey of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide?
The InChIKey is ZEIHSZGXVHXVTI-QROZZAMVSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-6-12-11-17(12,16(2,3)4)15(20)19-23(21,22)14-10-8-7-9-13(14)18-5/h6,12-14,18H,1,7-11H2,2-5H3,(H,19,20)/t12-,13?,14?,17-/m1/s1.
What are the key properties of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide?
trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide has a molecular weight of 342.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[2-(methylamino)cyclohexyl]sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 59009607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).