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

C20H17Cl2F2N5O6S — CID 162457636

IUPACN-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C20H17Cl2F2N5O6S/c1-34-19-14(36(32,33)28-9-3-2-4-9)7-11(8-25-19)35-16-12(21)5-10(6-13(16)22)29-20(31)26-18(30)15(27-29)17(23)24/h5-9,17,28H,2-4H2,1H3,(H,26,30,31)
InChIKeyUMEQBYPJBVHMRM-UHFFFAOYSA-N
MW564.35 g/mol
LogP3.19
Rot. Bonds8

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

N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide (PubChem CID 162457636) has the molecular formula C20H17Cl2F2N5O6S and a molecular weight of 564.35 g/mol. Its IUPAC name is N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide
PubChem CID162457636
Molecular FormulaC20H17Cl2F2N5O6S
Molecular Weight564.35 g/mol
Exact Mass563.02
IUPAC NameN-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C20H17Cl2F2N5O6S/c1-34-19-14(36(32,33)28-9-3-2-4-9)7-11(8-25-19)35-16-12(21)5-10(6-13(16)22)29-20(31)26-18(30)15(27-29)17(23)24/h5-9,17,28H,2-4H2,1H3,(H,26,30,31)
InChIKeyUMEQBYPJBVHMRM-UHFFFAOYSA-N
XLogP3.19
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide (CID 162457636) is N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide is COc1ncc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide?
The InChIKey is UMEQBYPJBVHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N5O6S/c1-34-19-14(36(32,33)28-9-3-2-4-9)7-11(8-25-19)35-16-12(21)5-10(6-13(16)22)29-20(31)26-18(30)15(27-29)17(23)24/h5-9,17,28H,2-4H2,1H3,(H,26,30,31).
What are the key properties of N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide?
N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide has a molecular weight of 564.35 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 162457636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).