4-fluoro-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

C37H43FN8O9S — CID 56946065

IUPAC4-fluoro-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
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIInChI=1S/C37H43FN8O9S/c38-29-8-12-33(13-9-29)56(50,51)39-26-30-27-46(43-42-30)19-21-53-23-25-54-24-22-52-20-18-44-14-16-45(17-15-44)37(34(47)40-36(49)41-35(37)48)28-6-10-32(11-7-28)55-31-4-2-1-3-5-31/h1-13,27,39H,14-26H2,(H2,40,41,47,48,49)
InChIKeyRWOLXJOULAGHOB-UHFFFAOYSA-N
MW794.86 g/mol
LogP1.62
Rot. Bonds20

About 4-fluoro-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-[[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 56946065) has the molecular formula C37H43FN8O9S and a molecular weight of 794.86 g/mol. Its IUPAC name is 4-fluoro-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-[[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 CID56946065
Molecular FormulaC37H43FN8O9S
Molecular Weight794.86 g/mol
Exact Mass794.29
IUPAC Name4-fluoro-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
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIInChI=1S/C37H43FN8O9S/c38-29-8-12-33(13-9-29)56(50,51)39-26-30-27-46(43-42-30)19-21-53-23-25-54-24-22-52-20-18-44-14-16-45(17-15-44)37(34(47)40-36(49)41-35(37)48)28-6-10-32(11-7-28)55-31-4-2-1-3-5-31/h1-13,27,39H,14-26H2,(H2,40,41,47,48,49)
InChIKeyRWOLXJOULAGHOB-UHFFFAOYSA-N
XLogP1.62
TPSA195.55 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 51.62
H-Bond Donors ≤ 53
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-[[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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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-[[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 56946065) is 4-fluoro-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-[[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-[[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 O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1.
What is the InChIKey of 4-fluoro-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 RWOLXJOULAGHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O9S/c38-29-8-12-33(13-9-29)56(50,51)39-26-30-27-46(43-42-30)19-21-53-23-25-54-24-22-52-20-18-44-14-16-45(17-15-44)37(34(47)40-36(49)41-35(37)48)28-6-10-32(11-7-28)55-31-4-2-1-3-5-31/h1-13,27,39H,14-26H2,(H2,40,41,47,48,49).
What are the key properties of 4-fluoro-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-[[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 794.86 g/mol, XLogP of 1.62, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 56946065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).