2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid

C27H30ClNO5S — CID 54582993

IUPAC2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C27H30ClNO5S/c1-6-16-29(24-9-7-8-23(19(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(17(2)18(26)3)34-20(5)27(30)31/h7-15,20H,6,16H2,1-5H3,(H,30,31)
InChIKeyNCWCKTNFULGDMU-UHFFFAOYSA-N
MW516.06 g/mol
LogP6.39
Rot. Bonds9

About 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid

2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid (PubChem CID 54582993) has the molecular formula C27H30ClNO5S and a molecular weight of 516.06 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid
PubChem CID54582993
Molecular FormulaC27H30ClNO5S
Molecular Weight516.06 g/mol
Exact Mass515.15
IUPAC Name2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C27H30ClNO5S/c1-6-16-29(24-9-7-8-23(19(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(17(2)18(26)3)34-20(5)27(30)31/h7-15,20H,6,16H2,1-5H3,(H,30,31)
InChIKeyNCWCKTNFULGDMU-UHFFFAOYSA-N
XLogP6.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid (CID 54582993) is 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid is CCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The InChIKey is NCWCKTNFULGDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5S/c1-6-16-29(24-9-7-8-23(19(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(17(2)18(26)3)34-20(5)27(30)31/h7-15,20H,6,16H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid has a molecular weight of 516.06 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid is sourced from PubChem (CID 54582993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).