methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate

C11H13ClFNO4S — CID 4986235

IUPACmethyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO4S/c1-18-11(15)3-2-6-14-19(16,17)8-4-5-10(13)9(12)7-8/h4-5,7,14H,2-3,6H2,1H3
InChIKeyKQGLFXUBCRVELB-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.71
Rot. Bonds6

About methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate

methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate (PubChem CID 4986235) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate
PubChem CID4986235
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Namemethyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO4S/c1-18-11(15)3-2-6-14-19(16,17)8-4-5-10(13)9(12)7-8/h4-5,7,14H,2-3,6H2,1H3
InChIKeyKQGLFXUBCRVELB-UHFFFAOYSA-N
XLogP1.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.71
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 methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate (CID 4986235) is methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate is COC(=O)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate?
The InChIKey is KQGLFXUBCRVELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-18-11(15)3-2-6-14-19(16,17)8-4-5-10(13)9(12)7-8/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate?
methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate has a molecular weight of 309.75 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4986235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).