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

C14H25NO4S — CID 58980515

IUPAC[2-(butylsulfonylamino)cycloheptyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCCCC1NS(=O)(=O)CCCC
InChIInChI=1S/C14H25NO4S/c1-3-5-11-20(17,18)15-12-9-7-6-8-10-13(12)19-14(16)4-2/h4,12-13,15H,2-3,5-11H2,1H3
InChIKeyBRWHUMLSUNYNSC-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.14
Rot. Bonds7

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

[2-(butylsulfonylamino)cycloheptyl] prop-2-enoate (PubChem CID 58980515) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(butylsulfonylamino)cycloheptyl] prop-2-enoate
PubChem CID58980515
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name[2-(butylsulfonylamino)cycloheptyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCCCC1NS(=O)(=O)CCCC
InChIInChI=1S/C14H25NO4S/c1-3-5-11-20(17,18)15-12-9-7-6-8-10-13(12)19-14(16)4-2/h4,12-13,15H,2-3,5-11H2,1H3
InChIKeyBRWHUMLSUNYNSC-UHFFFAOYSA-N
XLogP2.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.14
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] prop-2-enoate?
The IUPAC name of [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate (CID 58980515) is [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate.
What is the SMILES notation for [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate?
The canonical SMILES for [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate is C=CC(=O)OC1CCCCCC1NS(=O)(=O)CCCC.
What is the InChIKey of [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate?
The InChIKey is BRWHUMLSUNYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-3-5-11-20(17,18)15-12-9-7-6-8-10-13(12)19-14(16)4-2/h4,12-13,15H,2-3,5-11H2,1H3.
What are the key properties of [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate?
[2-(butylsulfonylamino)cycloheptyl] prop-2-enoate has a molecular weight of 303.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylsulfonylamino)cycloheptyl] prop-2-enoate is sourced from PubChem (CID 58980515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).