methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

C25H25ClN2O6S — CID 167444922

IUPACmethyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)c(Cl)cc2OC2CCC2)c1
InChIInChI=1S/C25H25ClN2O6S/c1-14-20(13-27-34-14)19-11-22(23(12-21(19)26)33-17-4-3-5-17)28-35(30,31)24-10-16(25(29)32-2)8-9-18(24)15-6-7-15/h8-13,15,17,28H,3-7H2,1-2H3
InChIKeyKMKLCWSGXTVWQJ-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.70
Rot. Bonds8

About methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 167444922) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
PubChem CID167444922
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Namemethyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)c(Cl)cc2OC2CCC2)c1
InChIInChI=1S/C25H25ClN2O6S/c1-14-20(13-27-34-14)19-11-22(23(12-21(19)26)33-17-4-3-5-17)28-35(30,31)24-10-16(25(29)32-2)8-9-18(24)15-6-7-15/h8-13,15,17,28H,3-7H2,1-2H3
InChIKeyKMKLCWSGXTVWQJ-UHFFFAOYSA-N
XLogP5.70
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (CID 167444922) is methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)c(Cl)cc2OC2CCC2)c1.
What is the InChIKey of methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is KMKLCWSGXTVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-14-20(13-27-34-14)19-11-22(23(12-21(19)26)33-17-4-3-5-17)28-35(30,31)24-10-16(25(29)32-2)8-9-18(24)15-6-7-15/h8-13,15,17,28H,3-7H2,1-2H3.
What are the key properties of methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 517.00 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2-cyclobutyloxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 167444922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).