[2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate

C15H27NO4S — CID 58980489

IUPAC[2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC1NS(=O)(=O)CCCC
InChIInChI=1S/C15H27NO4S/c1-4-5-11-21(18,19)16-13-9-7-6-8-10-14(13)20-15(17)12(2)3/h13-14,16H,2,4-11H2,1,3H3
InChIKeyLYGGNLLCRWSEPD-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.53
Rot. Bonds7

About [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate

[2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate (PubChem CID 58980489) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate
PubChem CID58980489
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name[2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC1NS(=O)(=O)CCCC
InChIInChI=1S/C15H27NO4S/c1-4-5-11-21(18,19)16-13-9-7-6-8-10-14(13)20-15(17)12(2)3/h13-14,16H,2,4-11H2,1,3H3
InChIKeyLYGGNLLCRWSEPD-UHFFFAOYSA-N
XLogP2.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.53
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 [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate (CID 58980489) is [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCCC1NS(=O)(=O)CCCC.
What is the InChIKey of [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate?
The InChIKey is LYGGNLLCRWSEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-4-5-11-21(18,19)16-13-9-7-6-8-10-14(13)20-15(17)12(2)3/h13-14,16H,2,4-11H2,1,3H3.
What are the key properties of [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate?
[2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate has a molecular weight of 317.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylsulfonylamino)cycloheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58980489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).