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

C22H17Cl2F2N5O6S — CID 166675996

IUPACN-(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
SMILESC=C(CCC#N)NS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1OC
InChIInChI=1S/C22H17Cl2F2N5O6S/c1-11(4-3-7-27)30-38(34,35)17-10-13(5-6-16(17)36-2)37-19-14(23)8-12(9-15(19)24)31-22(33)28-21(32)18(29-31)20(25)26/h5-6,8-10,20,30H,1,3-4H2,2H3,(H,28,32,33)
InChIKeyPFZGRDMBGPZAGM-UHFFFAOYSA-N
MW588.38 g/mol
LogP4.06
Rot. Bonds10

About 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

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 (PubChem CID 166675996) has the molecular formula C22H17Cl2F2N5O6S and a molecular weight of 588.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID166675996
Molecular FormulaC22H17Cl2F2N5O6S
Molecular Weight588.38 g/mol
Exact Mass587.02
IUPAC NameN-(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
SMILESC=C(CCC#N)NS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1OC
InChIInChI=1S/C22H17Cl2F2N5O6S/c1-11(4-3-7-27)30-38(34,35)17-10-13(5-6-16(17)36-2)37-19-14(23)8-12(9-15(19)24)31-22(33)28-21(32)18(29-31)20(25)26/h5-6,8-10,20,30H,1,3-4H2,2H3,(H,28,32,33)
InChIKeyPFZGRDMBGPZAGM-UHFFFAOYSA-N
XLogP4.06
TPSA156.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 166666196
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
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
2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine
CID 166666206
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
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
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 91373028
2-[3,5-dichloro-4-[[6-oxo-1-(1,1,3-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 175460483
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC#N)NS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1OC.
What is the InChIKey of 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?
The InChIKey is PFZGRDMBGPZAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N5O6S/c1-11(4-3-7-27)30-38(34,35)17-10-13(5-6-16(17)36-2)37-19-14(23)8-12(9-15(19)24)31-22(33)28-21(32)18(29-31)20(25)26/h5-6,8-10,20,30H,1,3-4H2,2H3,(H,28,32,33).
What are the key properties of 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?
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 has a molecular weight of 588.38 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166675996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).