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

C28H25ClF3N3O6S — CID 11657392

IUPAC2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CN(CC(=O)O)S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H25ClF3N3O6S/c1-18-25(33-27(41-18)20-5-7-21(8-6-20)28(30,31)32)17-40-24-13-3-19(4-14-24)15-35(16-26(36)37)42(38,39)34(2)23-11-9-22(29)10-12-23/h3-14H,15-17H2,1-2H3,(H,36,37)
InChIKeyACIZPHMIKSLNDX-UHFFFAOYSA-N
MW624.04 g/mol
LogP6.17
Rot. Bonds11

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

2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 11657392) has the molecular formula C28H25ClF3N3O6S and a molecular weight of 624.04 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
PubChem CID11657392
Molecular FormulaC28H25ClF3N3O6S
Molecular Weight624.04 g/mol
Exact Mass623.11
IUPAC Name2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CN(CC(=O)O)S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H25ClF3N3O6S/c1-18-25(33-27(41-18)20-5-7-21(8-6-20)28(30,31)32)17-40-24-13-3-19(4-14-24)15-35(16-26(36)37)42(38,39)34(2)23-11-9-22(29)10-12-23/h3-14H,15-17H2,1-2H3,(H,36,37)
InChIKeyACIZPHMIKSLNDX-UHFFFAOYSA-N
XLogP6.17
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.04
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (CID 11657392) is 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CN(CC(=O)O)S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is ACIZPHMIKSLNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O6S/c1-18-25(33-27(41-18)20-5-7-21(8-6-20)28(30,31)32)17-40-24-13-3-19(4-14-24)15-35(16-26(36)37)42(38,39)34(2)23-11-9-22(29)10-12-23/h3-14H,15-17H2,1-2H3,(H,36,37).
What are the key properties of 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 624.04 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 11657392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).