ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate

C12H15F2NO4S — CID 4596505

IUPACethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CC(C)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO4S/c1-3-19-12(16)6-8(2)15-20(17,18)11-5-4-9(13)7-10(11)14/h4-5,7-8,15H,3,6H2,1-2H3
InChIKeyJVCCQNPAFSWTIR-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.58
Rot. Bonds6

About ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate

ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate (PubChem CID 4596505) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate
PubChem CID4596505
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Nameethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CC(C)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO4S/c1-3-19-12(16)6-8(2)15-20(17,18)11-5-4-9(13)7-10(11)14/h4-5,7-8,15H,3,6H2,1-2H3
InChIKeyJVCCQNPAFSWTIR-UHFFFAOYSA-N
XLogP1.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate (CID 4596505) is ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate is CCOC(=O)CC(C)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The InChIKey is JVCCQNPAFSWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-3-19-12(16)6-8(2)15-20(17,18)11-5-4-9(13)7-10(11)14/h4-5,7-8,15H,3,6H2,1-2H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate?
ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate has a molecular weight of 307.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4596505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).