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

C28H20Cl2N6O6S — CID 155268480

IUPAC5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)N(C)C)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H20Cl2N6O6S/c1-15-4-7-18(8-5-15)43(40,41)35-14-20(27(38)34(2)3)19-12-17(6-9-24(19)35)42-25-21(29)10-16(11-22(25)30)36-28(39)32-26(37)23(13-31)33-36/h4-12,14H,1-3H3,(H,32,37,39)
InChIKeyAXQSODUOOLQVOZ-UHFFFAOYSA-N
MW639.48 g/mol
LogP4.09
Rot. Bonds6

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

5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide (PubChem CID 155268480) has the molecular formula C28H20Cl2N6O6S and a molecular weight of 639.48 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-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,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide
PubChem CID155268480
Molecular FormulaC28H20Cl2N6O6S
Molecular Weight639.48 g/mol
Exact Mass638.05
IUPAC Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)N(C)C)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H20Cl2N6O6S/c1-15-4-7-18(8-5-15)43(40,41)35-14-20(27(38)34(2)3)19-12-17(6-9-24(19)35)42-25-21(29)10-16(11-22(25)30)36-28(39)32-26(37)23(13-31)33-36/h4-12,14H,1-3H3,(H,32,37,39)
InChIKeyAXQSODUOOLQVOZ-UHFFFAOYSA-N
XLogP4.09
TPSA160.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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,N-dimethyl-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,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide (CID 155268480) is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide is Cc1ccc(S(=O)(=O)n2cc(C(=O)N(C)C)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1.
What is the InChIKey of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide?
The InChIKey is AXQSODUOOLQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N6O6S/c1-15-4-7-18(8-5-15)43(40,41)35-14-20(27(38)34(2)3)19-12-17(6-9-24(19)35)42-25-21(29)10-16(11-22(25)30)36-28(39)32-26(37)23(13-31)33-36/h4-12,14H,1-3H3,(H,32,37,39).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide?
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide has a molecular weight of 639.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 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,N-dimethyl-1-(4-methylphenyl)sulfonylindole-3-carboxamide is sourced from PubChem (CID 155268480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).