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

C21H20Cl2F2N4O6S — CID 175809194

IUPAC5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide
SMILESCCCCCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc(S(N)(=O)=O)c1O
InChIInChI=1S/C21H20Cl2F2N4O6S/c1-2-3-4-5-10-6-12(9-15(17(10)30)36(26,33)34)35-18-13(22)7-11(8-14(18)23)29-21(32)27-20(31)16(28-29)19(24)25/h6-9,19,30H,2-5H2,1H3,(H2,26,33,34)(H,27,31,32)
InChIKeyJZZPFSSNRPTTNI-UHFFFAOYSA-N
MW565.38 g/mol
LogP4.04
Rot. Bonds9

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

5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide (PubChem CID 175809194) has the molecular formula C21H20Cl2F2N4O6S and a molecular weight of 565.38 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide
PubChem CID175809194
Molecular FormulaC21H20Cl2F2N4O6S
Molecular Weight565.38 g/mol
Exact Mass564.04
IUPAC Name5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide
SMILESCCCCCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc(S(N)(=O)=O)c1O
InChIInChI=1S/C21H20Cl2F2N4O6S/c1-2-3-4-5-10-6-12(9-15(17(10)30)36(26,33)34)35-18-13(22)7-11(8-14(18)23)29-21(32)27-20(31)16(28-29)19(24)25/h6-9,19,30H,2-5H2,1H3,(H2,26,33,34)(H,27,31,32)
InChIKeyJZZPFSSNRPTTNI-UHFFFAOYSA-N
XLogP4.04
TPSA157.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.38
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 22339391
2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
CID 162457643
2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine
CID 166666206
5-[2,6-dichloro-4-[4-(3-cyanocyclobutyl)-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
CID 162457620
butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175716312
6-amino-2-[3,5-dichloro-4-[[5-(dimethylamino)-6-oxo-1H-pyridin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293529

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide?
The IUPAC name of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide (CID 175809194) is 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide.
What is the SMILES notation for 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide?
The canonical SMILES for 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide is CCCCCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc(S(N)(=O)=O)c1O.
What is the InChIKey of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide?
The InChIKey is JZZPFSSNRPTTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O6S/c1-2-3-4-5-10-6-12(9-15(17(10)30)36(26,33)34)35-18-13(22)7-11(8-14(18)23)29-21(32)27-20(31)16(28-29)19(24)25/h6-9,19,30H,2-5H2,1H3,(H2,26,33,34)(H,27,31,32).
What are the key properties of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide?
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide has a molecular weight of 565.38 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide is sourced from PubChem (CID 175809194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).