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

C32H41N5O6S — CID 135769580

IUPAC3-(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
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OCC(CC)CC)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C32H41N5O6S/c1-6-21(7-2)19-43-28-17-23(13-15-27(28)41-5)36-44(39,40)24-14-16-26(42-8-3)25(18-24)30-34-32(38)29-20(4)33-31(37(29)35-30)22-11-9-10-12-22/h13-18,21-22,36H,6-12,19H2,1-5H3,(H,34,35,38)
InChIKeyWBNUSXTTWFKNAB-UHFFFAOYSA-N
MW623.78 g/mol
LogP6.07
Rot. Bonds13

About 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

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 (PubChem CID 135769580) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID135769580
Molecular FormulaC32H41N5O6S
Molecular Weight623.78 g/mol
Exact Mass623.28
IUPAC Name3-(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
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OCC(CC)CC)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C32H41N5O6S/c1-6-21(7-2)19-43-28-17-23(13-15-27(28)41-5)36-44(39,40)24-14-16-26(42-8-3)25(18-24)30-34-32(38)29-20(4)33-31(37(29)35-30)22-11-9-10-12-22/h13-18,21-22,36H,6-12,19H2,1-5H3,(H,34,35,38)
InChIKeyWBNUSXTTWFKNAB-UHFFFAOYSA-N
XLogP6.07
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OCC(CC)CC)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is WBNUSXTTWFKNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-6-21(7-2)19-43-28-17-23(13-15-27(28)41-5)36-44(39,40)24-14-16-26(42-8-3)25(18-24)30-34-32(38)29-20(4)33-31(37(29)35-30)22-11-9-10-12-22/h13-18,21-22,36H,6-12,19H2,1-5H3,(H,34,35,38).
What are the key properties of 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?
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 has a molecular weight of 623.78 g/mol, XLogP of 6.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135769580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).