N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide

C28H36N4O6S — CID 135730271

IUPACN-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide
SMILESCCCc1cc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4=CC=C(OC)C(OC)C4)ccc3OCC)nc12
InChIInChI=1S/C28H36N4O6S/c1-6-8-20-15-18(3)32-27(20)30-26(31-28(32)33)22-17-21(10-12-23(22)38-7-2)39(34,35)29-14-13-19-9-11-24(36-4)25(16-19)37-5/h9-12,15,17,25,29H,6-8,13-14,16H2,1-5H3,(H,30,31,33)
InChIKeyUMUKDIMMDJPQET-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.89
Rot. Bonds12

About N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide

N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide (PubChem CID 135730271) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide
PubChem CID135730271
Molecular FormulaC28H36N4O6S
Molecular Weight556.69 g/mol
Exact Mass556.24
IUPAC NameN-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide
SMILESCCCc1cc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4=CC=C(OC)C(OC)C4)ccc3OCC)nc12
InChIInChI=1S/C28H36N4O6S/c1-6-8-20-15-18(3)32-27(20)30-26(31-28(32)33)22-17-21(10-12-23(22)38-7-2)39(34,35)29-14-13-19-9-11-24(36-4)25(16-19)37-5/h9-12,15,17,25,29H,6-8,13-14,16H2,1-5H3,(H,30,31,33)
InChIKeyUMUKDIMMDJPQET-UHFFFAOYSA-N
XLogP3.89
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide with MolForge

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Related Compounds

3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 135730228
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(ethoxymethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
CID 136652685
2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135730253
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073052
N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
CID 135730274
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 135730236
4-ethoxy-N-[2-(4-hydroxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707933
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 135707895

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide (CID 135730271) is N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide is CCCc1cc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4=CC=C(OC)C(OC)C4)ccc3OCC)nc12.
What is the InChIKey of N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide?
The InChIKey is UMUKDIMMDJPQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-6-8-20-15-18(3)32-27(20)30-26(31-28(32)33)22-17-21(10-12-23(22)38-7-2)39(34,35)29-14-13-19-9-11-24(36-4)25(16-19)37-5/h9-12,15,17,25,29H,6-8,13-14,16H2,1-5H3,(H,30,31,33).
What are the key properties of N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide?
N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide has a molecular weight of 556.69 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135730271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).