(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate

C26H22Cl2N2O5S — CID 2539610

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate
SMILESCc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C26H22Cl2N2O5S/c1-17-24(18(2)35-29-17)16-34-26(31)23-14-22(12-13-25(23)28)36(32,33)30(15-19-6-4-3-5-7-19)21-10-8-20(27)9-11-21/h3-14H,15-16H2,1-2H3
InChIKeyLRKHTHWYUVHGRA-UHFFFAOYSA-N
MW545.44 g/mol
LogP6.35
Rot. Bonds8

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 2539610) has the molecular formula C26H22Cl2N2O5S and a molecular weight of 545.44 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate
PubChem CID2539610
Molecular FormulaC26H22Cl2N2O5S
Molecular Weight545.44 g/mol
Exact Mass544.06
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate
SMILESCc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C26H22Cl2N2O5S/c1-17-24(18(2)35-29-17)16-34-26(31)23-14-22(12-13-25(23)28)36(32,33)30(15-19-6-4-3-5-7-19)21-10-8-20(27)9-11-21/h3-14H,15-16H2,1-2H3
InChIKeyLRKHTHWYUVHGRA-UHFFFAOYSA-N
XLogP6.35
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
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(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125497
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-chloro-1-benzofuran-2-carboxylate
CID 31662565
(3-methyl-1,2-oxazol-5-yl)methyl 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 24518829
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2098412
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792473
N-benzyl-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3682989
N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide
CID 90688111
ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 60611098

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate (CID 2539610) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate is Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is LRKHTHWYUVHGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O5S/c1-17-24(18(2)35-29-17)16-34-26(31)23-14-22(12-13-25(23)28)36(32,33)30(15-19-6-4-3-5-7-19)21-10-8-20(27)9-11-21/h3-14H,15-16H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 545.44 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 2539610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).