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

C23H29N7O5S — CID 135597637

IUPAC3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1-c1nn2c(C3CCCC3)nnc2c(=O)[nH]1
InChIInChI=1S/C23H29N7O5S/c1-2-35-18-11-10-15(36(33,34)29-17-9-5-6-12-24-22(17)31)13-16(18)19-25-23(32)21-27-26-20(30(21)28-19)14-7-3-4-8-14/h10-11,13-14,17,29H,2-9,12H2,1H3,(H,24,31)(H,25,28,32)
InChIKeyWFWKIDSKTWWFIH-UHFFFAOYSA-N
MW515.60 g/mol
LogP1.48
Rot. Bonds7

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

3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 135597637) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID135597637
Molecular FormulaC23H29N7O5S
Molecular Weight515.60 g/mol
Exact Mass515.20
IUPAC Name3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1-c1nn2c(C3CCCC3)nnc2c(=O)[nH]1
InChIInChI=1S/C23H29N7O5S/c1-2-35-18-11-10-15(36(33,34)29-17-9-5-6-12-24-22(17)31)13-16(18)19-25-23(32)21-27-26-20(30(21)28-19)14-7-3-4-8-14/h10-11,13-14,17,29H,2-9,12H2,1H3,(H,24,31)(H,25,28,32)
InChIKeyWFWKIDSKTWWFIH-UHFFFAOYSA-N
XLogP1.48
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide
CID 135597631
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
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
CID 159178548
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
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 135769538
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
CID 135769552
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 135769527
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide
CID 135769580
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane
CID 158269238
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 135769586
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
CID 135769850
ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate
CID 135769856

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 135597637) is 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1-c1nn2c(C3CCCC3)nnc2c(=O)[nH]1.
What is the InChIKey of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is WFWKIDSKTWWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-2-35-18-11-10-15(36(33,34)29-17-9-5-6-12-24-22(17)31)13-16(18)19-25-23(32)21-27-26-20(30(21)28-19)14-7-3-4-8-14/h10-11,13-14,17,29H,2-9,12H2,1H3,(H,24,31)(H,25,28,32).
What are the key properties of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide?
3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 515.60 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 135597637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).