2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid

C23H31NO4S — CID 22246825

IUPAC2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)CCC)cc1
InChIInChI=1S/C23H31NO4S/c1-3-5-7-19-10-12-20(13-11-19)17-24(29(27,28)14-4-2)18-22-9-6-8-21(15-22)16-23(25)26/h6,8-13,15H,3-5,7,14,16-18H2,1-2H3,(H,25,26)
InChIKeyJIDCZXLUMKXERQ-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.40
Rot. Bonds12

About 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid

2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid (PubChem CID 22246825) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
PubChem CID22246825
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)CCC)cc1
InChIInChI=1S/C23H31NO4S/c1-3-5-7-19-10-12-20(13-11-19)17-24(29(27,28)14-4-2)18-22-9-6-8-21(15-22)16-23(25)26/h6,8-13,15H,3-5,7,14,16-18H2,1-2H3,(H,25,26)
InChIKeyJIDCZXLUMKXERQ-UHFFFAOYSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 18376238
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
CID 22246796
methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
CID 54262180
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
butylbenzene;carbonic acid
CID 158278492
2-(3-butyl-5-methylsulfonylphenyl)acetic acid
CID 143144597
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one
CID 174915700
2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
CID 174429772

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid (CID 22246825) is 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid is CCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)CCC)cc1.
What is the InChIKey of 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is JIDCZXLUMKXERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-5-7-19-10-12-20(13-11-19)17-24(29(27,28)14-4-2)18-22-9-6-8-21(15-22)16-23(25)26/h6,8-13,15H,3-5,7,14,16-18H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid?
2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 417.57 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 22246825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).