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

C22H29NO4S — CID 22246765

IUPAC2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(CCc2ccc(CC(=O)O)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-18-8-12-21(13-9-18)17-23(28(2,26)27)15-14-19-6-10-20(11-7-19)16-22(24)25/h6-13H,3-5,14-17H2,1-2H3,(H,24,25)
InChIKeyVMVSNMAPWLXDTK-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.66
Rot. Bonds11

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

2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid (PubChem CID 22246765) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid
PubChem CID22246765
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(CCc2ccc(CC(=O)O)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-18-8-12-21(13-9-18)17-23(28(2,26)27)15-14-19-6-10-20(11-7-19)16-22(24)25/h6-13H,3-5,14-17H2,1-2H3,(H,24,25)
InChIKeyVMVSNMAPWLXDTK-UHFFFAOYSA-N
XLogP3.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-((N-(4-tert-butylbenzyl)phenylsulfonamido)methyl)phenyl)propanoic acid
CID 18376258
7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
7-{[4-(1-Hydroxy-hexyl)-benzyl]-methanesulfonyl-amino}-heptanoic acid
CID 10223499
7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
7-(N-(4-(1-hydroxypentyl)benzyl)methylsulfonamido)heptanoic acid
CID 22246895
7-[(4-Hexanoyl-benzyl)-methanesulfonyl-amino]-heptanoic Acid
CID 22246956
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
4-(2-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45268715
4-(4-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45269576
3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271237
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
4-[[(4-Methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 57944919

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid (CID 22246765) is 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid is CCCCc1ccc(CN(CCc2ccc(CC(=O)O)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid?
The InChIKey is VMVSNMAPWLXDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-5-18-8-12-21(13-9-18)17-23(28(2,26)27)15-14-19-6-10-20(11-7-19)16-22(24)25/h6-13H,3-5,14-17H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid?
2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid has a molecular weight of 403.54 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 22246765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).