3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid

C28H24ClF3N2O7S — CID 69211134

IUPAC3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H24ClF3N2O7S/c1-16(2)26-21(25(33-41-26)20-9-4-5-10-24(20)40-28(30,31)32)15-39-18-11-12-23(22(29)14-18)34(3)42(37,38)19-8-6-7-17(13-19)27(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyWEWLGWKHCBJMGF-UHFFFAOYSA-N
MW625.02 g/mol
LogP7.12
Rot. Bonds10

About 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid

3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid (PubChem CID 69211134) has the molecular formula C28H24ClF3N2O7S and a molecular weight of 625.02 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
PubChem CID69211134
Molecular FormulaC28H24ClF3N2O7S
Molecular Weight625.02 g/mol
Exact Mass624.09
IUPAC Name3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H24ClF3N2O7S/c1-16(2)26-21(25(33-41-26)20-9-4-5-10-24(20)40-28(30,31)32)15-39-18-11-12-23(22(29)14-18)34(3)42(37,38)19-8-6-7-17(13-19)27(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyWEWLGWKHCBJMGF-UHFFFAOYSA-N
XLogP7.12
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate
CID 58755370
4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 10347625
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 58755323
4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 141180512
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid
CID 70683808
1-[3-[2-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512589
4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 118374984
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate
CID 142453690
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
3-[(Z)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 93473773
4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 174559804
4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
CID 25204835

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid (CID 69211134) is 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
The InChIKey is WEWLGWKHCBJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O7S/c1-16(2)26-21(25(33-41-26)20-9-4-5-10-24(20)40-28(30,31)32)15-39-18-11-12-23(22(29)14-18)34(3)42(37,38)19-8-6-7-17(13-19)27(35)36/h4-14,16H,15H2,1-3H3,(H,35,36).
What are the key properties of 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid has a molecular weight of 625.02 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 69211134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).