4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide

C38H45FN8O9S — CID 56946167

IUPAC4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESCN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C38H45FN8O9S/c1-44(57(51,52)34-13-9-30(39)10-14-34)27-31-28-47(43-42-31)20-22-54-24-26-55-25-23-53-21-19-45-15-17-46(18-16-45)38(35(48)40-37(50)41-36(38)49)29-7-11-33(12-8-29)56-32-5-3-2-4-6-32/h2-14,28H,15-27H2,1H3,(H2,40,41,48,49,50)
InChIKeyJZIODDCGNMBMLB-UHFFFAOYSA-N
MW808.89 g/mol
LogP1.96
Rot. Bonds20

About 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide

4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 56946167) has the molecular formula C38H45FN8O9S and a molecular weight of 808.89 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide
PubChem CID56946167
Molecular FormulaC38H45FN8O9S
Molecular Weight808.89 g/mol
Exact Mass808.30
IUPAC Name4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESCN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C38H45FN8O9S/c1-44(57(51,52)34-13-9-30(39)10-14-34)27-31-28-47(43-42-31)20-22-54-24-26-55-25-23-53-21-19-45-15-17-46(18-16-45)38(35(48)40-37(50)41-36(38)49)29-7-11-33(12-8-29)56-32-5-3-2-4-6-32/h2-14,28H,15-27H2,1H3,(H2,40,41,48,49,50)
InChIKeyJZIODDCGNMBMLB-UHFFFAOYSA-N
XLogP1.96
TPSA186.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide (CID 56946167) is 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide is CN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is JZIODDCGNMBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O9S/c1-44(57(51,52)34-13-9-30(39)10-14-34)27-31-28-47(43-42-31)20-22-54-24-26-55-25-23-53-21-19-45-15-17-46(18-16-45)38(35(48)40-37(50)41-36(38)49)29-7-11-33(12-8-29)56-32-5-3-2-4-6-32/h2-14,28H,15-27H2,1H3,(H2,40,41,48,49,50).
What are the key properties of 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 808.89 g/mol, XLogP of 1.96, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 56946167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).