[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate

C21H16Cl2FNO4S — CID 146545966

IUPAC[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C21H16Cl2FNO4S/c1-2-20(26)29-21-16(23)11-15(22)12-19(21)30(27,28)25-18-10-14(8-9-17(18)24)13-6-4-3-5-7-13/h3-12,25H,2H2,1H3
InChIKeyLHOYDTGGPOTOML-UHFFFAOYSA-N
MW468.33 g/mol
LogP5.92
Rot. Bonds6

About [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate

[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate (PubChem CID 146545966) has the molecular formula C21H16Cl2FNO4S and a molecular weight of 468.33 g/mol. Its IUPAC name is [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate
PubChem CID146545966
Molecular FormulaC21H16Cl2FNO4S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C21H16Cl2FNO4S/c1-2-20(26)29-21-16(23)11-15(22)12-19(21)30(27,28)25-18-10-14(8-9-17(18)24)13-6-4-3-5-7-13/h3-12,25H,2H2,1H3
InChIKeyLHOYDTGGPOTOML-UHFFFAOYSA-N
XLogP5.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate?
The IUPAC name of [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate (CID 146545966) is [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate.
What is the SMILES notation for [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate?
The canonical SMILES for [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate is CCC(=O)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F.
What is the InChIKey of [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate?
The InChIKey is LHOYDTGGPOTOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO4S/c1-2-20(26)29-21-16(23)11-15(22)12-19(21)30(27,28)25-18-10-14(8-9-17(18)24)13-6-4-3-5-7-13/h3-12,25H,2H2,1H3.
What are the key properties of [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate?
[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate has a molecular weight of 468.33 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate is sourced from PubChem (CID 146545966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).