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

C23H31NO4S — CID 22246796

IUPAC2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(CCCc2ccccc2CC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-3-4-8-19-12-14-20(15-13-19)18-24(29(2,27)28)16-7-11-21-9-5-6-10-22(21)17-23(25)26/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3,(H,25,26)
InChIKeyGGCIULYNLSBPGY-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.05
Rot. Bonds12

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

2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid (PubChem CID 22246796) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
PubChem CID22246796
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(CCCc2ccccc2CC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-3-4-8-19-12-14-20(15-13-19)18-24(29(2,27)28)16-7-11-21-9-5-6-10-22(21)17-23(25)26/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3,(H,25,26)
InChIKeyGGCIULYNLSBPGY-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
CID 22246825
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide
CID 70247523
methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate
CID 157328859
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
3-[benzyl(methylsulfonyl)amino]-N,N-diethylpropanamide
CID 113138656
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
CID 54135951
N-(2-ethyl-6-methylphenyl)-2-[methylsulfonyl(3-phenylpropyl)amino]acetamide
CID 113152755
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
2-(2-propylphenyl)acetic acid
CID 46897017
butylbenzene;carbonic acid
CID 158278492

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid (CID 22246796) is 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid is CCCCc1ccc(CN(CCCc2ccccc2CC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid?
The InChIKey is GGCIULYNLSBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-4-8-19-12-14-20(15-13-19)18-24(29(2,27)28)16-7-11-21-9-5-6-10-22(21)17-23(25)26/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid?
2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid has a molecular weight of 417.57 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid is sourced from PubChem (CID 22246796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).