5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide

C27H18Cl2N6O6S — CID 155268725

IUPAC5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide
SMILESCNC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C27H18Cl2N6O6S/c1-14-3-6-17(7-4-14)42(39,40)34-13-19(25(36)31-2)18-11-16(5-8-23(18)34)41-24-20(28)9-15(10-21(24)29)35-27(38)32-26(37)22(12-30)33-35/h3-11,13H,1-2H3,(H,31,36)(H,32,37,38)
InChIKeyVBNFFKMYXSYXHD-UHFFFAOYSA-N
MW625.45 g/mol
LogP3.75
Rot. Bonds6

About 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide

5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide (PubChem CID 155268725) has the molecular formula C27H18Cl2N6O6S and a molecular weight of 625.45 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide
PubChem CID155268725
Molecular FormulaC27H18Cl2N6O6S
Molecular Weight625.45 g/mol
Exact Mass624.04
IUPAC Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide
SMILESCNC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C27H18Cl2N6O6S/c1-14-3-6-17(7-4-14)42(39,40)34-13-19(25(36)31-2)18-11-16(5-8-23(18)34)41-24-20(28)9-15(10-21(24)29)35-27(38)32-26(37)22(12-30)33-35/h3-11,13H,1-2H3,(H,31,36)(H,32,37,38)
InChIKeyVBNFFKMYXSYXHD-UHFFFAOYSA-N
XLogP3.75
TPSA168.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide?
The IUPAC name of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide (CID 155268725) is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide?
The canonical SMILES for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide is CNC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide?
The InChIKey is VBNFFKMYXSYXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N6O6S/c1-14-3-6-17(7-4-14)42(39,40)34-13-19(25(36)31-2)18-11-16(5-8-23(18)34)41-24-20(28)9-15(10-21(24)29)35-27(38)32-26(37)22(12-30)33-35/h3-11,13H,1-2H3,(H,31,36)(H,32,37,38).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide?
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide has a molecular weight of 625.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide is sourced from PubChem (CID 155268725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).