3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide

C22H32N6O5S — CID 142072839

IUPAC3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(CC)CO)cc1C1=NN2C(=NN(C)C2C2CCCC2)C(=O)N1
InChIInChI=1S/C22H32N6O5S/c1-4-15(13-29)26-34(31,32)16-10-11-18(33-5-2)17(12-16)19-23-21(30)20-25-27(3)22(28(20)24-19)14-8-6-7-9-14/h10-12,14-15,22,26,29H,4-9,13H2,1-3H3,(H,23,24,30)
InChIKeyAYUWDWNEOIXCOI-UHFFFAOYSA-N
MW492.60 g/mol
LogP1.00
Rot. Bonds9

About 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide

3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide (PubChem CID 142072839) has the molecular formula C22H32N6O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
PubChem CID142072839
Molecular FormulaC22H32N6O5S
Molecular Weight492.60 g/mol
Exact Mass492.22
IUPAC Name3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(CC)CO)cc1C1=NN2C(=NN(C)C2C2CCCC2)C(=O)N1
InChIInChI=1S/C22H32N6O5S/c1-4-15(13-29)26-34(31,32)16-10-11-18(33-5-2)17(12-16)19-23-21(30)20-25-27(3)22(28(20)24-19)14-8-6-7-9-14/h10-12,14-15,22,26,29H,4-9,13H2,1-3H3,(H,23,24,30)
InChIKeyAYUWDWNEOIXCOI-UHFFFAOYSA-N
XLogP1.00
TPSA135.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-diethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501581
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 135769564
N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708015
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
CID 4568672
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxypentan-2-yl)benzenesulfonamide
CID 135769563
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 104981860
(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
CID 142183995
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769679
5-chloro-2-ethoxy-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 42034386

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide (CID 142072839) is 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(CC)CO)cc1C1=NN2C(=NN(C)C2C2CCCC2)C(=O)N1.
What is the InChIKey of 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The InChIKey is AYUWDWNEOIXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5S/c1-4-15(13-29)26-34(31,32)16-10-11-18(33-5-2)17(12-16)19-23-21(30)20-25-27(3)22(28(20)24-19)14-8-6-7-9-14/h10-12,14-15,22,26,29H,4-9,13H2,1-3H3,(H,23,24,30).
What are the key properties of 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide has a molecular weight of 492.60 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 142072839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).