N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide

C20H16Cl2N6O6S — CID 158224742

IUPACN-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C20H16Cl2N6O6S/c1-33-15-9-24-17(7-16(15)35(31,32)27-10-3-2-4-10)34-18-12(21)5-11(6-13(18)22)28-20(30)25-19(29)14(8-23)26-28/h5-7,9-10,27H,2-4H2,1H3,(H,25,29,30)
InChIKeyKFFOOCDPRIPJLD-UHFFFAOYSA-N
MW539.36 g/mol
LogP2.13
Rot. Bonds7

About N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide

N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide (PubChem CID 158224742) has the molecular formula C20H16Cl2N6O6S and a molecular weight of 539.36 g/mol. Its IUPAC name is N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide
PubChem CID158224742
Molecular FormulaC20H16Cl2N6O6S
Molecular Weight539.36 g/mol
Exact Mass538.02
IUPAC NameN-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C20H16Cl2N6O6S/c1-33-15-9-24-17(7-16(15)35(31,32)27-10-3-2-4-10)34-18-12(21)5-11(6-13(18)22)28-20(30)25-19(29)14(8-23)26-28/h5-7,9-10,27H,2-4H2,1H3,(H,25,29,30)
InChIKeyKFFOOCDPRIPJLD-UHFFFAOYSA-N
XLogP2.13
TPSA169.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate
CID 172957716
2-[3,5-dichloro-4-[(3-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164765809
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847864
2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155363981
2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide
CID 162457628
2-[3,5-dichloro-4-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
2-[3,5-dichloro-4-[(5-morpholin-4-yl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155296057
2-[3,5-dichloro-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166132195
2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide
CID 159683050
2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169021755

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide?
The IUPAC name of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide (CID 158224742) is N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide.
What is the SMILES notation for N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide?
The canonical SMILES for N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide is COc1cnc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide?
The InChIKey is KFFOOCDPRIPJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O6S/c1-33-15-9-24-17(7-16(15)35(31,32)27-10-3-2-4-10)34-18-12(21)5-11(6-13(18)22)28-20(30)25-19(29)14(8-23)26-28/h5-7,9-10,27H,2-4H2,1H3,(H,25,29,30).
What are the key properties of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide?
N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide has a molecular weight of 539.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide is sourced from PubChem (CID 158224742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).