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

C12H21NO4S — CID 58980502

IUPAC[3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(NS(=O)(=O)CC)C1
InChIInChI=1S/C12H21NO4S/c1-4-18(15,16)13-10-6-5-7-11(8-10)17-12(14)9(2)3/h10-11,13H,2,4-8H2,1,3H3
InChIKeyIVAIYNVUMMGMIT-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.36
Rot. Bonds5

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

[3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58980502) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58980502
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name[3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(NS(=O)(=O)CC)C1
InChIInChI=1S/C12H21NO4S/c1-4-18(15,16)13-10-6-5-7-11(8-10)17-12(14)9(2)3/h10-11,13H,2,4-8H2,1,3H3
InChIKeyIVAIYNVUMMGMIT-UHFFFAOYSA-N
XLogP1.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.36
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] 2-methylprop-2-enoate?
The IUPAC name of [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate (CID 58980502) is [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(NS(=O)(=O)CC)C1.
What is the InChIKey of [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is IVAIYNVUMMGMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-4-18(15,16)13-10-6-5-7-11(8-10)17-12(14)9(2)3/h10-11,13H,2,4-8H2,1,3H3.
What are the key properties of [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
[3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 275.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58980502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).