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

C27H30ClNO5S — CID 54580964

IUPAC2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid
SMILESCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIInChI=1S/C27H30ClNO5S/c1-5-6-16-29(24-9-7-8-23(20(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(18(2)19(26)3)34-17-27(30)31/h7-15H,5-6,16-17H2,1-4H3,(H,30,31)
InChIKeyHGCKNDJQWNRSRA-UHFFFAOYSA-N
MW516.06 g/mol
LogP6.39
Rot. Bonds10

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

2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid (PubChem CID 54580964) has the molecular formula C27H30ClNO5S and a molecular weight of 516.06 g/mol. Its IUPAC name is 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid
PubChem CID54580964
Molecular FormulaC27H30ClNO5S
Molecular Weight516.06 g/mol
Exact Mass515.15
IUPAC Name2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid
SMILESCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIInChI=1S/C27H30ClNO5S/c1-5-6-16-29(24-9-7-8-23(20(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(18(2)19(26)3)34-17-27(30)31/h7-15H,5-6,16-17H2,1-4H3,(H,30,31)
InChIKeyHGCKNDJQWNRSRA-UHFFFAOYSA-N
XLogP6.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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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Related Compounds

2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54582993
2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54581011
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid
CID 54585897
2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54583998
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 18448377
2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54586870
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
CID 71146162
2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
CID 100820120
2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid
CID 67938057
2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid
CID 70673272
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid (CID 54580964) is 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid is CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid?
The InChIKey is HGCKNDJQWNRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5S/c1-5-6-16-29(24-9-7-8-23(20(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(18(2)19(26)3)34-17-27(30)31/h7-15H,5-6,16-17H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid?
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid has a molecular weight of 516.06 g/mol, XLogP of 6.39, 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-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid is sourced from PubChem (CID 54580964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).