N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide

C22H25N5O4S — CID 142948615

IUPACN-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(C(C)NC(=O)c3cccc(C)c3)nn2)c1
InChIInChI=1S/C22H25N5O4S/c1-5-32(29,30)17-9-10-20(31-4)18(12-17)25-22-23-13-19(26-27-22)15(3)24-21(28)16-8-6-7-14(2)11-16/h6-13,15H,5H2,1-4H3,(H,24,28)(H,23,25,27)
InChIKeyPOCBQWPAVWHOSL-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.22
Rot. Bonds8

About N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide

N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide (PubChem CID 142948615) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide
PubChem CID142948615
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(C(C)NC(=O)c3cccc(C)c3)nn2)c1
InChIInChI=1S/C22H25N5O4S/c1-5-32(29,30)17-9-10-20(31-4)18(12-17)25-22-23-13-19(26-27-22)15(3)24-21(28)16-8-6-7-14(2)11-16/h6-13,15H,5H2,1-4H3,(H,24,28)(H,23,25,27)
InChIKeyPOCBQWPAVWHOSL-UHFFFAOYSA-N
XLogP3.22
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide with MolForge

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Related Compounds

3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
CID 58711926
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 41277485
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126130999
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884745
[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate
CID 18439660
3-methoxy-N'-(3-methylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 26655769
3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one
CID 69456888
3-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212297
N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46419166
3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane
CID 142948626
2-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212488

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide (CID 142948615) is N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(C(C)NC(=O)c3cccc(C)c3)nn2)c1.
What is the InChIKey of N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide?
The InChIKey is POCBQWPAVWHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-5-32(29,30)17-9-10-20(31-4)18(12-17)25-22-23-13-19(26-27-22)15(3)24-21(28)16-8-6-7-14(2)11-16/h6-13,15H,5H2,1-4H3,(H,24,28)(H,23,25,27).
What are the key properties of N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide?
N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide has a molecular weight of 455.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 142948615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).