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

C25H15Cl2N5O5S — CID 155268356

IUPAC2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C25H15Cl2N5O5S/c1-14-2-5-18(6-3-14)38(35,36)31-9-8-15-10-17(4-7-22(15)31)37-23-19(26)11-16(12-20(23)27)32-25(34)29-24(33)21(13-28)30-32/h2-12H,1H3,(H,29,33,34)
InChIKeyCCZBSHWEEHTFQS-UHFFFAOYSA-N
MW568.40 g/mol
LogP4.39
Rot. Bonds5

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

2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268356) has the molecular formula C25H15Cl2N5O5S and a molecular weight of 568.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268356
Molecular FormulaC25H15Cl2N5O5S
Molecular Weight568.40 g/mol
Exact Mass567.02
IUPAC Name2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C25H15Cl2N5O5S/c1-14-2-5-18(6-3-14)38(35,36)31-9-8-15-10-17(4-7-22(15)31)37-23-19(26)11-16(12-20(23)27)32-25(34)29-24(33)21(13-28)30-32/h2-12H,1H3,(H,29,33,34)
InChIKeyCCZBSHWEEHTFQS-UHFFFAOYSA-N
XLogP4.39
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[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-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268356) is 2-[3,5-dichloro-4-[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-[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-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is CCZBSHWEEHTFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N5O5S/c1-14-2-5-18(6-3-14)38(35,36)31-9-8-15-10-17(4-7-22(15)31)37-23-19(26)11-16(12-20(23)27)32-25(34)29-24(33)21(13-28)30-32/h2-12H,1H3,(H,29,33,34).
What are the key properties of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 568.40 g/mol, XLogP of 4.39, 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-[1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).