2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

C26H27N3O6S2 — CID 59003719

IUPAC2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1ccc(CN(CC(=O)O)S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O6S2/c1-19-23(27-26(35-19)24-9-6-16-36-24)14-15-34-22-12-10-20(11-13-22)17-29(18-25(30)31)37(32,33)28(2)21-7-4-3-5-8-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,31)
InChIKeyUEEUGBMTYYAKMT-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.60
Rot. Bonds12

About 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 59003719) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
PubChem CID59003719
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC Name2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1ccc(CN(CC(=O)O)S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O6S2/c1-19-23(27-26(35-19)24-9-6-16-36-24)14-15-34-22-12-10-20(11-13-22)17-29(18-25(30)31)37(32,33)28(2)21-7-4-3-5-8-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,31)
InChIKeyUEEUGBMTYYAKMT-UHFFFAOYSA-N
XLogP4.60
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[methyl(phenyl)sulfamoyl]-[[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetate
CID 69363299
ethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361683
2-[[methyl(phenyl)sulfamoyl]-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11614149
2-[[methyl(phenyl)sulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11505256
ethyl 2-[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 69361063
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
ethyl 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361787
(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 146675094
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate
CID 87798228
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11657392
2-methyl-2-(4-methylphenoxy)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 22340017

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 59003719) is 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is Cc1oc(-c2cccs2)nc1CCOc1ccc(CN(CC(=O)O)S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is UEEUGBMTYYAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-19-23(27-26(35-19)24-9-6-16-36-24)14-15-34-22-12-10-20(11-13-22)17-29(18-25(30)31)37(32,33)28(2)21-7-4-3-5-8-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?
2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 541.65 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 59003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).