methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate

C23H19ClFNO6S — CID 146545808

IUPACmethyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate
SMILESCCC(=O)Oc1c(Cl)cc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C23H19ClFNO6S/c1-3-21(27)32-22-17(24)11-16(23(28)31-2)13-20(22)33(29,30)26-19-12-15(9-10-18(19)25)14-7-5-4-6-8-14/h4-13,26H,3H2,1-2H3
InChIKeyJDLUYMJAZBQSHF-UHFFFAOYSA-N
MW491.92 g/mol
LogP5.05
Rot. Bonds7

About methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate

methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate (PubChem CID 146545808) has the molecular formula C23H19ClFNO6S and a molecular weight of 491.92 g/mol. Its IUPAC name is methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate
PubChem CID146545808
Molecular FormulaC23H19ClFNO6S
Molecular Weight491.92 g/mol
Exact Mass491.06
IUPAC Namemethyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate
SMILESCCC(=O)Oc1c(Cl)cc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C23H19ClFNO6S/c1-3-21(27)32-22-17(24)11-16(23(28)31-2)13-20(22)33(29,30)26-19-12-15(9-10-18(19)25)14-7-5-4-6-8-14/h4-13,26H,3H2,1-2H3
InChIKeyJDLUYMJAZBQSHF-UHFFFAOYSA-N
XLogP5.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate (CID 146545808) is methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate is CCC(=O)Oc1c(Cl)cc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F.
What is the InChIKey of methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate?
The InChIKey is JDLUYMJAZBQSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO6S/c1-3-21(27)32-22-17(24)11-16(23(28)31-2)13-20(22)33(29,30)26-19-12-15(9-10-18(19)25)14-7-5-4-6-8-14/h4-13,26H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate?
methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate has a molecular weight of 491.92 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate is sourced from PubChem (CID 146545808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).