2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid

C29H30ClN3O6S — CID 11599579

IUPAC2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
SMILESCc1ccc(-c2nc(CCOc3cccc(CN(CC(=O)O)S(=O)(=O)N(C)c4ccc(Cl)cc4)c3)c(C)o2)cc1
InChIInChI=1S/C29H30ClN3O6S/c1-20-7-9-23(10-8-20)29-31-27(21(2)39-29)15-16-38-26-6-4-5-22(17-26)18-33(19-28(34)35)40(36,37)32(3)25-13-11-24(30)12-14-25/h4-14,17H,15-16,18-19H2,1-3H3,(H,34,35)
InChIKeyRQGXSSOVOLIGLL-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.50
Rot. Bonds12

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

2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 11599579) has the molecular formula C29H30ClN3O6S and a molecular weight of 584.09 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
PubChem CID11599579
Molecular FormulaC29H30ClN3O6S
Molecular Weight584.09 g/mol
Exact Mass583.15
IUPAC Name2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
SMILESCc1ccc(-c2nc(CCOc3cccc(CN(CC(=O)O)S(=O)(=O)N(C)c4ccc(Cl)cc4)c3)c(C)o2)cc1
InChIInChI=1S/C29H30ClN3O6S/c1-20-7-9-23(10-8-20)29-31-27(21(2)39-29)15-16-38-26-6-4-5-22(17-26)18-33(19-28(34)35)40(36,37)32(3)25-13-11-24(30)12-14-25/h4-14,17H,15-16,18-19H2,1-3H3,(H,34,35)
InChIKeyRQGXSSOVOLIGLL-UHFFFAOYSA-N
XLogP5.50
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361787
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 22087557
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-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
2-[3-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169844
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride
CID 158222837
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
ethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361683
methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69363364

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid (CID 11599579) is 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid is Cc1ccc(-c2nc(CCOc3cccc(CN(CC(=O)O)S(=O)(=O)N(C)c4ccc(Cl)cc4)c3)c(C)o2)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is RQGXSSOVOLIGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O6S/c1-20-7-9-23(10-8-20)29-31-27(21(2)39-29)15-16-38-26-6-4-5-22(17-26)18-33(19-28(34)35)40(36,37)32(3)25-13-11-24(30)12-14-25/h4-14,17H,15-16,18-19H2,1-3H3,(H,34,35).
What are the key properties of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 584.09 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 11599579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).