5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide

C21H15Cl2F2N5O6S — CID 162457620

IUPAC5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
SMILESN#CC1CC(n2c(=O)c(C(F)F)nn(-c3cc(Cl)c(Oc4ccc(O)c(S(N)(=O)=O)c4)c(Cl)c3)c2=O)C1
InChIInChI=1S/C21H15Cl2F2N5O6S/c22-13-5-11(6-14(23)18(13)36-12-1-2-15(31)16(7-12)37(27,34)35)30-21(33)29(10-3-9(4-10)8-26)20(32)17(28-30)19(24)25/h1-2,5-7,9-10,19,31H,3-4H2,(H2,27,34,35)
InChIKeyLQFXDBMLCYUDOY-UHFFFAOYSA-N
MW574.35 g/mol
LogP3.26
Rot. Bonds6

About 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide

5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide (PubChem CID 162457620) has the molecular formula C21H15Cl2F2N5O6S and a molecular weight of 574.35 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
PubChem CID162457620
Molecular FormulaC21H15Cl2F2N5O6S
Molecular Weight574.35 g/mol
Exact Mass573.01
IUPAC Name5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
SMILESN#CC1CC(n2c(=O)c(C(F)F)nn(-c3cc(Cl)c(Oc4ccc(O)c(S(N)(=O)=O)c4)c(Cl)c3)c2=O)C1
InChIInChI=1S/C21H15Cl2F2N5O6S/c22-13-5-11(6-14(23)18(13)36-12-1-2-15(31)16(7-12)37(27,34)35)30-21(33)29(10-3-9(4-10)8-26)20(32)17(28-30)19(24)25/h1-2,5-7,9-10,19,31H,3-4H2,(H2,27,34,35)
InChIKeyLQFXDBMLCYUDOY-UHFFFAOYSA-N
XLogP3.26
TPSA170.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide with MolForge

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Related Compounds

N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
CID 166675975
N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide
CID 160911071
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide
CID 159700343
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 166666196
2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane
CID 158747062
1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
CID 158644205
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide
CID 175809194
N-(4-cyanobut-1-en-2-yl)-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxybenzenesulfonamide
CID 166675996
2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
CID 170251609
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 22339422
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
N-cyclohexyl-5-[2,6-dichloro-4-(2,4-dioxoimidazolidin-1-yl)phenoxy]-2-hydroxybenzenesulfonamide
CID 24785046

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide (CID 162457620) is 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide is N#CC1CC(n2c(=O)c(C(F)F)nn(-c3cc(Cl)c(Oc4ccc(O)c(S(N)(=O)=O)c4)c(Cl)c3)c2=O)C1.
What is the InChIKey of 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?
The InChIKey is LQFXDBMLCYUDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N5O6S/c22-13-5-11(6-14(23)18(13)36-12-1-2-15(31)16(7-12)37(27,34)35)30-21(33)29(10-3-9(4-10)8-26)20(32)17(28-30)19(24)25/h1-2,5-7,9-10,19,31H,3-4H2,(H2,27,34,35).
What are the key properties of 5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?
5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide has a molecular weight of 574.35 g/mol, XLogP of 3.26, 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-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 162457620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).