ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate

C26H24ClN3O5S — CID 118863506

IUPACethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate
SMILESCCOC(=O)c1[nH]c2c(=O)n(C)cc3c2c1CN(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)cc1-3
InChIInChI=1S/C26H24ClN3O5S/c1-4-35-26(32)23-20-13-30(17-8-6-16(27)7-9-17)21-10-5-15(14-36(3,33)34)11-18(21)19-12-29(2)25(31)24(28-23)22(19)20/h5-12,28H,4,13-14H2,1-3H3
InChIKeyDBWNDKYCBQORBP-UHFFFAOYSA-N
MW526.01 g/mol
LogP4.56
Rot. Bonds5

About ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate

ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate (PubChem CID 118863506) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate
PubChem CID118863506
Molecular FormulaC26H24ClN3O5S
Molecular Weight526.01 g/mol
Exact Mass525.11
IUPAC Nameethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate
SMILESCCOC(=O)c1[nH]c2c(=O)n(C)cc3c2c1CN(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)cc1-3
InChIInChI=1S/C26H24ClN3O5S/c1-4-35-26(32)23-20-13-30(17-8-6-16(27)7-9-17)21-10-5-15(14-36(3,33)34)11-18(21)19-12-29(2)25(31)24(28-23)22(19)20/h5-12,28H,4,13-14H2,1-3H3
InChIKeyDBWNDKYCBQORBP-UHFFFAOYSA-N
XLogP4.56
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate?
The IUPAC name of ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate (CID 118863506) is ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate.
What is the SMILES notation for ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate?
The canonical SMILES for ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate is CCOC(=O)c1[nH]c2c(=O)n(C)cc3c2c1CN(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)cc1-3.
What is the InChIKey of ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate?
The InChIKey is DBWNDKYCBQORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-4-35-26(32)23-20-13-30(17-8-6-16(27)7-9-17)21-10-5-15(14-36(3,33)34)11-18(21)19-12-29(2)25(31)24(28-23)22(19)20/h5-12,28H,4,13-14H2,1-3H3.
What are the key properties of ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate?
ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate has a molecular weight of 526.01 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-chlorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxylate is sourced from PubChem (CID 118863506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).