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

C28H32ClNO5S — CID 54581011

IUPAC2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2cccc(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C28H32ClNO5S/c1-6-7-16-30(25-13-9-12-24(20(25)4)22-10-8-11-23(29)17-22)36(33,34)27-15-14-26(18(2)19(27)3)35-21(5)28(31)32/h8-15,17,21H,6-7,16H2,1-5H3,(H,31,32)
InChIKeyBDJSGWHOSXSQIT-UHFFFAOYSA-N
MW530.09 g/mol
LogP6.78
Rot. Bonds10

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

2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (PubChem CID 54581011) has the molecular formula C28H32ClNO5S and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
PubChem CID54581011
Molecular FormulaC28H32ClNO5S
Molecular Weight530.09 g/mol
Exact Mass529.17
IUPAC Name2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2cccc(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C28H32ClNO5S/c1-6-7-16-30(25-13-9-12-24(20(25)4)22-10-8-11-23(29)17-22)36(33,34)27-15-14-26(18(2)19(27)3)35-21(5)28(31)32/h8-15,17,21H,6-7,16H2,1-5H3,(H,31,32)
InChIKeyBDJSGWHOSXSQIT-UHFFFAOYSA-N
XLogP6.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (CID 54581011) is 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is CCCCN(c1cccc(-c2cccc(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The InChIKey is BDJSGWHOSXSQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO5S/c1-6-7-16-30(25-13-9-12-24(20(25)4)22-10-8-11-23(29)17-22)36(33,34)27-15-14-26(18(2)19(27)3)35-21(5)28(31)32/h8-15,17,21H,6-7,16H2,1-5H3,(H,31,32).
What are the key properties of 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid has a molecular weight of 530.09 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is sourced from PubChem (CID 54581011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).