3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid

C27H24Cl2N2O6S — CID 58755323

IUPAC3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C27H24Cl2N2O6S/c1-16(2)26-21(25(30-37-26)24-22(28)8-5-9-23(24)29)15-36-19-12-10-18(11-13-19)31(3)38(34,35)20-7-4-6-17(14-20)27(32)33/h4-14,16H,15H2,1-3H3,(H,32,33)
InChIKeyDQCXRXJWRDVIMA-UHFFFAOYSA-N
MW575.47 g/mol
LogP6.87
Rot. Bonds9

About 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid (PubChem CID 58755323) has the molecular formula C27H24Cl2N2O6S and a molecular weight of 575.47 g/mol. Its IUPAC name is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
PubChem CID58755323
Molecular FormulaC27H24Cl2N2O6S
Molecular Weight575.47 g/mol
Exact Mass574.07
IUPAC Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C27H24Cl2N2O6S/c1-16(2)26-21(25(30-37-26)24-22(28)8-5-9-23(24)29)15-36-19-12-10-18(11-13-19)31(3)38(34,35)20-7-4-6-17(14-20)27(32)33/h4-14,16H,15H2,1-3H3,(H,32,33)
InChIKeyDQCXRXJWRDVIMA-UHFFFAOYSA-N
XLogP6.87
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 69211134
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
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
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
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 10554022
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate
CID 58755370
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
CID 153394994
CID 153394994
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid (CID 58755323) is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
The InChIKey is DQCXRXJWRDVIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O6S/c1-16(2)26-21(25(30-37-26)24-22(28)8-5-9-23(24)29)15-36-19-12-10-18(11-13-19)31(3)38(34,35)20-7-4-6-17(14-20)27(32)33/h4-14,16H,15H2,1-3H3,(H,32,33).
What are the key properties of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid?
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid has a molecular weight of 575.47 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 58755323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).