N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide

C21H22FN7O4S2 — CID 134541919

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
SMILESCCc1csc(-c2nnc(NS(=O)(=O)CCc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C21H22FN7O4S2/c1-4-14-12-34-20(25-14)19-26-27-21(29(19)18-15(32-2)6-5-7-16(18)33-3)28-35(30,31)9-8-17-23-10-13(22)11-24-17/h5-7,10-12H,4,8-9H2,1-3H3,(H,27,28)
InChIKeyJHDQZOVPRBHIGX-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.88
Rot. Bonds10

About N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide (PubChem CID 134541919) has the molecular formula C21H22FN7O4S2 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
PubChem CID134541919
Molecular FormulaC21H22FN7O4S2
Molecular Weight519.58 g/mol
Exact Mass519.12
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
SMILESCCc1csc(-c2nnc(NS(=O)(=O)CCc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C21H22FN7O4S2/c1-4-14-12-34-20(25-14)19-26-27-21(29(19)18-15(32-2)6-5-7-16(18)33-3)28-35(30,31)9-8-17-23-10-13(22)11-24-17/h5-7,10-12H,4,8-9H2,1-3H3,(H,27,28)
InChIKeyJHDQZOVPRBHIGX-UHFFFAOYSA-N
XLogP2.88
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134541219
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543004
2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 126561669
4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
CID 142359535
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 134542207
(3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide
CID 134542656
N-[4-(2,6-dimethoxyphenyl)-5-(5-ethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542682
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 142359540
N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 166691612
4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane
CID 142359716
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542140

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide (CID 134541919) is N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide is CCc1csc(-c2nnc(NS(=O)(=O)CCc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The InChIKey is JHDQZOVPRBHIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O4S2/c1-4-14-12-34-20(25-14)19-26-27-21(29(19)18-15(32-2)6-5-7-16(18)33-3)28-35(30,31)9-8-17-23-10-13(22)11-24-17/h5-7,10-12H,4,8-9H2,1-3H3,(H,27,28).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide has a molecular weight of 519.58 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 134541919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).