[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C14H18F5NO4S — CID 87413060

IUPAC[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F5NO4S/c1-7(2)12(21)24-11-5-8-3-9(11)4-10(8)6-20-25(22,23)14(18,19)13(15,16)17/h8-11,20H,1,3-6H2,2H3
InChIKeyKSNICNXHLAEMGD-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.59
Rot. Bonds6

About [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 87413060) has the molecular formula C14H18F5NO4S and a molecular weight of 391.36 g/mol. Its IUPAC name is [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID87413060
Molecular FormulaC14H18F5NO4S
Molecular Weight391.36 g/mol
Exact Mass391.09
IUPAC Name[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F5NO4S/c1-7(2)12(21)24-11-5-8-3-9(11)4-10(8)6-20-25(22,23)14(18,19)13(15,16)17/h8-11,20H,1,3-6H2,2H3
InChIKeyKSNICNXHLAEMGD-UHFFFAOYSA-N
XLogP2.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 87413060) is [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2CNS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is KSNICNXHLAEMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO4S/c1-7(2)12(21)24-11-5-8-3-9(11)4-10(8)6-20-25(22,23)14(18,19)13(15,16)17/h8-11,20H,1,3-6H2,2H3.
What are the key properties of [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 391.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87413060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).