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

C22H21Cl2F2N5O6S — CID 158276921

IUPAC2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CC(C)(C)C1
InChIInChI=1S/C22H21Cl2F2N5O6S/c1-22(2)7-10(8-22)30-38(34,35)15-6-16(27-9-14(15)36-3)37-18-12(23)4-11(5-13(18)24)31-21(33)28-20(32)17(29-31)19(25)26/h4-6,9-10,19,30H,7-8H2,1-3H3,(H,28,32,33)
InChIKeyUCGKNUMXSFBPHJ-UHFFFAOYSA-N
MW592.41 g/mol
LogP3.83
Rot. Bonds8

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

2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide (PubChem CID 158276921) has the molecular formula C22H21Cl2F2N5O6S and a molecular weight of 592.41 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide
PubChem CID158276921
Molecular FormulaC22H21Cl2F2N5O6S
Molecular Weight592.41 g/mol
Exact Mass591.06
IUPAC Name2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CC(C)(C)C1
InChIInChI=1S/C22H21Cl2F2N5O6S/c1-22(2)7-10(8-22)30-38(34,35)15-6-16(27-9-14(15)36-3)37-18-12(23)4-11(5-13(18)24)31-21(33)28-20(32)17(29-31)19(25)26/h4-6,9-10,19,30H,7-8H2,1-3H3,(H,28,32,33)
InChIKeyUCGKNUMXSFBPHJ-UHFFFAOYSA-N
XLogP3.83
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
The IUPAC name of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide (CID 158276921) is 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide.
What is the SMILES notation for 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
The canonical SMILES for 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide is COc1cnc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CC(C)(C)C1.
What is the InChIKey of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
The InChIKey is UCGKNUMXSFBPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5O6S/c1-22(2)7-10(8-22)30-38(34,35)15-6-16(27-9-14(15)36-3)37-18-12(23)4-11(5-13(18)24)31-21(33)28-20(32)17(29-31)19(25)26/h4-6,9-10,19,30H,7-8H2,1-3H3,(H,28,32,33).
What are the key properties of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide has a molecular weight of 592.41 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide is sourced from PubChem (CID 158276921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).