methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate

C22H28FNO4S — CID 134247434

IUPACmethyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1ccc(S(=O)(=O)Nc2c(C)cc(F)cc2C)cc1
InChIInChI=1S/C22H28FNO4S/c1-16-14-19(23)15-17(2)22(16)24-29(26,27)20-12-10-18(11-13-20)8-6-4-5-7-9-21(25)28-3/h10-15,24H,4-9H2,1-3H3
InChIKeyQMMSIEXHVFRLQG-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.91
Rot. Bonds10

About methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate

methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate (PubChem CID 134247434) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate
PubChem CID134247434
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Namemethyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1ccc(S(=O)(=O)Nc2c(C)cc(F)cc2C)cc1
InChIInChI=1S/C22H28FNO4S/c1-16-14-19(23)15-17(2)22(16)24-29(26,27)20-12-10-18(11-13-20)8-6-4-5-7-9-21(25)28-3/h10-15,24H,4-9H2,1-3H3
InChIKeyQMMSIEXHVFRLQG-UHFFFAOYSA-N
XLogP4.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.91
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 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate?
The IUPAC name of methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate (CID 134247434) is methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate.
What is the SMILES notation for methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate?
The canonical SMILES for methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate is COC(=O)CCCCCCc1ccc(S(=O)(=O)Nc2c(C)cc(F)cc2C)cc1.
What is the InChIKey of methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate?
The InChIKey is QMMSIEXHVFRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-16-14-19(23)15-17(2)22(16)24-29(26,27)20-12-10-18(11-13-20)8-6-4-5-7-9-21(25)28-3/h10-15,24H,4-9H2,1-3H3.
What are the key properties of methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate?
methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate has a molecular weight of 421.53 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate is sourced from PubChem (CID 134247434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).