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

C28H35N5O6S — CID 136652685

IUPACN-[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
SMILESCCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc(OC)c(OC)c4)ccc3COCC)nc12
InChIInChI=1S/C28H35N5O6S/c1-6-8-23-27-31-26(32-28(34)33(27)18(3)30-23)22-16-21(11-10-20(22)17-39-7-2)40(35,36)29-14-13-19-9-12-24(37-4)25(15-19)38-5/h9-12,15-16,29H,6-8,13-14,17H2,1-5H3,(H,31,32,34)
InChIKeyQJTUSEGBTMRRMI-UHFFFAOYSA-N
MW569.68 g/mol
LogP3.42
Rot. Bonds13

About 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

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 (PubChem CID 136652685) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID136652685
Molecular FormulaC28H35N5O6S
Molecular Weight569.68 g/mol
Exact Mass569.23
IUPAC NameN-[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
SMILESCCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc(OC)c(OC)c4)ccc3COCC)nc12
InChIInChI=1S/C28H35N5O6S/c1-6-8-23-27-31-26(32-28(34)33(27)18(3)30-23)22-16-21(11-10-20(22)17-39-7-2)40(35,36)29-14-13-19-9-12-24(37-4)25(15-19)38-5/h9-12,15-16,29H,6-8,13-14,17H2,1-5H3,(H,31,32,34)
InChIKeyQJTUSEGBTMRRMI-UHFFFAOYSA-N
XLogP3.42
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
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
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
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 15998071
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
4-[(2R)-butan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 25467365
4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769672
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-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
4-amino-N-[2-(4-methoxy-3-pentoxyphenyl)ethyl]benzenesulfonamide
CID 22687456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc(OC)c(OC)c4)ccc3COCC)nc12.
What is the InChIKey of 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?
The InChIKey is QJTUSEGBTMRRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-6-8-23-27-31-26(32-28(34)33(27)18(3)30-23)22-16-21(11-10-20(22)17-39-7-2)40(35,36)29-14-13-19-9-12-24(37-4)25(15-19)38-5/h9-12,15-16,29H,6-8,13-14,17H2,1-5H3,(H,31,32,34).
What are the key properties of 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?
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 has a molecular weight of 569.68 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136652685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).