2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C25H14Cl2IN5O5S — CID 155268331

IUPAC2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C25H14Cl2IN5O5S/c1-13-2-5-16(6-3-13)39(36,37)32-12-20(28)17-10-15(4-7-22(17)32)38-23-18(26)8-14(9-19(23)27)33-25(35)30-24(34)21(11-29)31-33/h2-10,12H,1H3,(H,30,34,35)
InChIKeySJJKIWOTCNCROY-UHFFFAOYSA-N
MW694.29 g/mol
LogP5.00
Rot. Bonds5

About 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268331) has the molecular formula C25H14Cl2IN5O5S and a molecular weight of 694.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268331
Molecular FormulaC25H14Cl2IN5O5S
Molecular Weight694.29 g/mol
Exact Mass692.91
IUPAC Name2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C25H14Cl2IN5O5S/c1-13-2-5-16(6-3-13)39(36,37)32-12-20(28)17-10-15(4-7-22(17)32)38-23-18(26)8-14(9-19(23)27)33-25(35)30-24(34)21(11-29)31-33/h2-10,12H,1H3,(H,30,34,35)
InChIKeySJJKIWOTCNCROY-UHFFFAOYSA-N
XLogP5.00
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.29
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268331) is 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is SJJKIWOTCNCROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2IN5O5S/c1-13-2-5-16(6-3-13)39(36,37)32-12-20(28)17-10-15(4-7-22(17)32)38-23-18(26)8-14(9-19(23)27)33-25(35)30-24(34)21(11-29)31-33/h2-10,12H,1H3,(H,30,34,35).
What are the key properties of 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 694.29 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-iodo-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).