(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C21H21ClN2O6S — CID 2364754

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1
InChIInChI=1S/C21H21ClN2O6S/c1-13-17(14(2)30-23-13)12-29-21(25)16-11-15(9-10-18(16)22)31(26,27)24(3)19-7-5-6-8-20(19)28-4/h5-11H,12H2,1-4H3
InChIKeyGPLNSIMFPJYBKB-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.14
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2364754) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2364754
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1
InChIInChI=1S/C21H21ClN2O6S/c1-13-17(14(2)30-23-13)12-29-21(25)16-11-15(9-10-18(16)22)31(26,27)24(3)19-7-5-6-8-20(19)28-4/h5-11H,12H2,1-4H3
InChIKeyGPLNSIMFPJYBKB-UHFFFAOYSA-N
XLogP4.14
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2364754) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is GPLNSIMFPJYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-13-17(14(2)30-23-13)12-29-21(25)16-11-15(9-10-18(16)22)31(26,27)24(3)19-7-5-6-8-20(19)28-4/h5-11H,12H2,1-4H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 464.93 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2364754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).