2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

C18H21N5O5S — CID 121077960

IUPAC2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCn2nc(-c3cccnc3)n(C)c2=O)c1
InChIInChI=1S/C18H21N5O5S/c1-22-17(13-5-4-8-19-12-13)21-23(18(22)24)10-9-20-29(25,26)16-11-14(27-2)6-7-15(16)28-3/h4-8,11-12,20H,9-10H2,1-3H3
InChIKeyRJMUUDMEMSWTLQ-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.64
Rot. Bonds8

About 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 121077960) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
PubChem CID121077960
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCn2nc(-c3cccnc3)n(C)c2=O)c1
InChIInChI=1S/C18H21N5O5S/c1-22-17(13-5-4-8-19-12-13)21-23(18(22)24)10-9-20-29(25,26)16-11-14(27-2)6-7-15(16)28-3/h4-8,11-12,20H,9-10H2,1-3H3
InChIKeyRJMUUDMEMSWTLQ-UHFFFAOYSA-N
XLogP0.64
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 121117846
2,5-dimethoxy-N-[2-(6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 42226767
5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]thiophene-2-sulfonamide
CID 121077958
3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine
CID 121077991
2,5-dimethoxy-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 86266233
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 121077844
N-[4-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 121077953
2,5-dimethoxy-N-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethyl]benzenesulfonamide
CID 46286463
2-methoxy-5-methyl-N-[2-(6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 42226764
1-[2-(dimethylsulfamoylamino)ethyl]-3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole
CID 121077928
2,4-dichloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-methylbenzenesulfonamide
CID 121117938
2,5-dimethoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721113

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (CID 121077960) is 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCn2nc(-c3cccnc3)n(C)c2=O)c1.
What is the InChIKey of 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is RJMUUDMEMSWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-22-17(13-5-4-8-19-12-13)21-23(18(22)24)10-9-20-29(25,26)16-11-14(27-2)6-7-15(16)28-3/h4-8,11-12,20H,9-10H2,1-3H3.
What are the key properties of 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 121077960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).