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

C29H35NO6S — CID 54585904

IUPAC2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2ccc(OC)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C29H35NO6S/c1-7-8-18-30(26-11-9-10-25(21(26)4)23-12-14-24(35-6)15-13-23)37(33,34)28-17-16-27(19(2)20(28)3)36-22(5)29(31)32/h9-17,22H,7-8,18H2,1-6H3,(H,31,32)
InChIKeyKSGLJTULIAIOEU-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.13
Rot. Bonds11

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

2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (PubChem CID 54585904) has the molecular formula C29H35NO6S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
PubChem CID54585904
Molecular FormulaC29H35NO6S
Molecular Weight525.67 g/mol
Exact Mass525.22
IUPAC Name2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2ccc(OC)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C29H35NO6S/c1-7-8-18-30(26-11-9-10-25(21(26)4)23-12-14-24(35-6)15-13-23)37(33,34)28-17-16-27(19(2)20(28)3)36-22(5)29(31)32/h9-17,22H,7-8,18H2,1-6H3,(H,31,32)
InChIKeyKSGLJTULIAIOEU-UHFFFAOYSA-N
XLogP6.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (CID 54585904) is 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is CCCCN(c1cccc(-c2ccc(OC)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The InChIKey is KSGLJTULIAIOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6S/c1-7-8-18-30(26-11-9-10-25(21(26)4)23-12-14-24(35-6)15-13-23)37(33,34)28-17-16-27(19(2)20(28)3)36-22(5)29(31)32/h9-17,22H,7-8,18H2,1-6H3,(H,31,32).
What are the key properties of 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid has a molecular weight of 525.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is sourced from PubChem (CID 54585904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).