4-[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)-hexaen-8-yl]benzonitrile

C24H20N4O3S — CID 118863179

IUPAC4-[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)-hexaen-8-yl]benzonitrile
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(C#N)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H20N4O3S/c1-27-13-20-19-9-16(14-32(2,30)31)5-8-21(19)28(18-6-3-15(10-25)4-7-18)12-17-11-26-23(22(17)20)24(27)29/h3-9,11,13,26H,12,14H2,1-2H3
InChIKeyJYDJDDAUHFSMBK-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.60
Rot. Bonds3

About 4-[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)-hexaen-8-yl]benzonitrile

4-[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)-hexaen-8-yl]benzonitrile (PubChem CID 118863179) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-[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)-hexaen-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[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)-hexaen-8-yl]benzonitrile
PubChem CID118863179
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name4-[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)-hexaen-8-yl]benzonitrile
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(C#N)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H20N4O3S/c1-27-13-20-19-9-16(14-32(2,30)31)5-8-21(19)28(18-6-3-15(10-25)4-7-18)12-17-11-26-23(22(17)20)24(27)29/h3-9,11,13,26H,12,14H2,1-2H3
InChIKeyJYDJDDAUHFSMBK-UHFFFAOYSA-N
XLogP3.60
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[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)-hexaen-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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)-hexaen-8-yl]benzonitrile?
The IUPAC name of 4-[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)-hexaen-8-yl]benzonitrile (CID 118863179) is 4-[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)-hexaen-8-yl]benzonitrile.
What is the SMILES notation for 4-[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)-hexaen-8-yl]benzonitrile?
The canonical SMILES for 4-[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)-hexaen-8-yl]benzonitrile is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(C#N)cc1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 4-[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)-hexaen-8-yl]benzonitrile?
The InChIKey is JYDJDDAUHFSMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-27-13-20-19-9-16(14-32(2,30)31)5-8-21(19)28(18-6-3-15(10-25)4-7-18)12-17-11-26-23(22(17)20)24(27)29/h3-9,11,13,26H,12,14H2,1-2H3.
What are the key properties of 4-[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)-hexaen-8-yl]benzonitrile?
4-[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)-hexaen-8-yl]benzonitrile has a molecular weight of 444.52 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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)-hexaen-8-yl]benzonitrile is sourced from PubChem (CID 118863179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).