N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide

C24H24ClN5O4S — CID 140772562

IUPACN-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nnc(-c2ccc(C)nc2-c2ccc(Cl)cc2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C24H24ClN5O4S/c1-5-35(31,32)29-24-28-27-23(30(24)22-19(33-3)7-6-8-20(22)34-4)18-14-9-15(2)26-21(18)16-10-12-17(25)13-11-16/h6-14H,5H2,1-4H3,(H,28,29)
InChIKeyXUWYONOEYQRGTD-UHFFFAOYSA-N
MW514.01 g/mol
LogP4.74
Rot. Bonds8

About N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide

N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 140772562) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide
PubChem CID140772562
Molecular FormulaC24H24ClN5O4S
Molecular Weight514.01 g/mol
Exact Mass513.12
IUPAC NameN-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nnc(-c2ccc(C)nc2-c2ccc(Cl)cc2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C24H24ClN5O4S/c1-5-35(31,32)29-24-28-27-23(30(24)22-19(33-3)7-6-8-20(22)34-4)18-14-9-15(2)26-21(18)16-10-12-17(25)13-11-16/h6-14H,5H2,1-4H3,(H,28,29)
InChIKeyXUWYONOEYQRGTD-UHFFFAOYSA-N
XLogP4.74
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134543802
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134543151
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771237
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine
CID 142353965
(2R)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide;(2S)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 146401594
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479
N-[4-(2,6-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-3-oxopropane-1-sulfonamide
CID 134542365
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide
CID 134542430
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771229
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The IUPAC name of N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide (CID 140772562) is N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nnc(-c2ccc(C)nc2-c2ccc(Cl)cc2)n1-c1c(OC)cccc1OC.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The InChIKey is XUWYONOEYQRGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-5-35(31,32)29-24-28-27-23(30(24)22-19(33-3)7-6-8-20(22)34-4)18-14-9-15(2)26-21(18)16-10-12-17(25)13-11-16/h6-14H,5H2,1-4H3,(H,28,29).
What are the key properties of N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 514.01 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 140772562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).