[3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate

C11H19NO4S — CID 58980497

IUPAC[3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(NS(=O)(=O)CC)C1
InChIInChI=1S/C11H19NO4S/c1-3-11(13)16-10-7-5-6-9(8-10)12-17(14,15)4-2/h3,9-10,12H,1,4-8H2,2H3
InChIKeyDCRCSHDTJVFEFO-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.97
Rot. Bonds5

About [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate

[3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate (PubChem CID 58980497) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate
PubChem CID58980497
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name[3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(NS(=O)(=O)CC)C1
InChIInChI=1S/C11H19NO4S/c1-3-11(13)16-10-7-5-6-9(8-10)12-17(14,15)4-2/h3,9-10,12H,1,4-8H2,2H3
InChIKeyDCRCSHDTJVFEFO-UHFFFAOYSA-N
XLogP0.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate?
The IUPAC name of [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate (CID 58980497) is [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate?
The canonical SMILES for [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCC(NS(=O)(=O)CC)C1.
What is the InChIKey of [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate?
The InChIKey is DCRCSHDTJVFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-11(13)16-10-7-5-6-9(8-10)12-17(14,15)4-2/h3,9-10,12H,1,4-8H2,2H3.
What are the key properties of [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate?
[3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate has a molecular weight of 261.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylsulfonylamino)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 58980497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).