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

C12H15ClFNO4S — CID 62538258

IUPACmethyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c1-19-12(16)3-2-6-20(17,18)15-8-9-4-5-11(14)10(13)7-9/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyYOUJMAWYRXYCSA-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.85
Rot. Bonds7

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

methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate (PubChem CID 62538258) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate
PubChem CID62538258
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Namemethyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c1-19-12(16)3-2-6-20(17,18)15-8-9-4-5-11(14)10(13)7-9/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyYOUJMAWYRXYCSA-UHFFFAOYSA-N
XLogP1.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate (CID 62538258) is methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate?
The InChIKey is YOUJMAWYRXYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-19-12(16)3-2-6-20(17,18)15-8-9-4-5-11(14)10(13)7-9/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate?
methyl 4-[(3-chloro-4-fluorophenyl)methylsulfamoyl]butanoate has a molecular weight of 323.77 g/mol, XLogP of 1.85, 7 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)methylsulfamoyl]butanoate is sourced from PubChem (CID 62538258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).