butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate

C14H19F2NO4S — CID 70315598

IUPACbutyl 2,6-difluoro-3-(propylsulfonylamino)benzoate
SMILESCCCCOC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChIInChI=1S/C14H19F2NO4S/c1-3-5-8-21-14(18)12-10(15)6-7-11(13(12)16)17-22(19,20)9-4-2/h6-7,17H,3-5,8-9H2,1-2H3
InChIKeyQGDAIDYQXNBQPI-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.07
Rot. Bonds8

About butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate

butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate (PubChem CID 70315598) has the molecular formula C14H19F2NO4S and a molecular weight of 335.37 g/mol. Its IUPAC name is butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Namebutyl 2,6-difluoro-3-(propylsulfonylamino)benzoate
PubChem CID70315598
Molecular FormulaC14H19F2NO4S
Molecular Weight335.37 g/mol
Exact Mass335.10
IUPAC Namebutyl 2,6-difluoro-3-(propylsulfonylamino)benzoate
SMILESCCCCOC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChIInChI=1S/C14H19F2NO4S/c1-3-5-8-21-14(18)12-10(15)6-7-11(13(12)16)17-22(19,20)9-4-2/h6-7,17H,3-5,8-9H2,1-2H3
InChIKeyQGDAIDYQXNBQPI-UHFFFAOYSA-N
XLogP3.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate?
The IUPAC name of butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate (CID 70315598) is butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate.
What is the SMILES notation for butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate?
The canonical SMILES for butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate is CCCCOC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F.
What is the InChIKey of butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate?
The InChIKey is QGDAIDYQXNBQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4S/c1-3-5-8-21-14(18)12-10(15)6-7-11(13(12)16)17-22(19,20)9-4-2/h6-7,17H,3-5,8-9H2,1-2H3.
What are the key properties of butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate?
butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate has a molecular weight of 335.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,6-difluoro-3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 70315598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).