methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate

C12H15ClFNO4S — CID 51075463

IUPACmethyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c1-15(7-3-4-12(16)19-2)20(17,18)9-5-6-11(14)10(13)8-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIJEVILIFYBISQV-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.05
Rot. Bonds6

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

methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 51075463) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID51075463
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Namemethyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c1-15(7-3-4-12(16)19-2)20(17,18)9-5-6-11(14)10(13)8-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIJEVILIFYBISQV-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 51075463) is methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is IJEVILIFYBISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-15(7-3-4-12(16)19-2)20(17,18)9-5-6-11(14)10(13)8-9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 323.77 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 51075463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).