2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide

C20H18N4O4S — CID 91127010

IUPAC2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc4nncn4c3)c2)c1
InChIInChI=1S/C20H18N4O4S/c1-27-17-7-8-18(28-2)19(11-17)29(25,26)23-16-5-3-4-14(10-16)15-6-9-20-22-21-13-24(20)12-15/h3-13,23H,1-2H3
InChIKeyCASNKQVBTXIZEF-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.21
Rot. Bonds6

About 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide

2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide (PubChem CID 91127010) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide
PubChem CID91127010
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc4nncn4c3)c2)c1
InChIInChI=1S/C20H18N4O4S/c1-27-17-7-8-18(28-2)19(11-17)29(25,26)23-16-5-3-4-14(10-16)15-6-9-20-22-21-13-24(20)12-15/h3-13,23H,1-2H3
InChIKeyCASNKQVBTXIZEF-UHFFFAOYSA-N
XLogP3.21
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 3383057
2-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037099
2-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524078
2,5-dimethoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110418422
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 7553670
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 7421295
methyl N-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]carbamate
CID 71890321
2,5-dimethoxy-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108782173
5-fluoro-2-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 17018087
N-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 35521904
2,5-dimethoxy-N-[4-(6-methoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7553626
2,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25044343

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide (CID 91127010) is 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc4nncn4c3)c2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is CASNKQVBTXIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-27-17-7-8-18(28-2)19(11-17)29(25,26)23-16-5-3-4-14(10-16)15-6-9-20-22-21-13-24(20)12-15/h3-13,23H,1-2H3.
What are the key properties of 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide?
2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 410.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 91127010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).