4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide

C20H18BFN2O4S — CID 158778526

IUPAC4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
SMILESO=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)c1ccc(F)cc1
InChIInChI=1S/C20H18BFN2O4S/c22-13-4-6-15(7-5-13)29(26,27)24-14-8-12(9-14)17-10-21(25)28-19-11-23-18-3-1-2-16(18)20(17)19/h1-2,4-7,10-12,14,24-25H,3,8-9H2
InChIKeyYSCOEIFLBKPNLL-UHFFFAOYSA-N
MW412.25 g/mol
LogP2.34
Rot. Bonds4

About 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide

4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide (PubChem CID 158778526) has the molecular formula C20H18BFN2O4S and a molecular weight of 412.25 g/mol. Its IUPAC name is 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
PubChem CID158778526
Molecular FormulaC20H18BFN2O4S
Molecular Weight412.25 g/mol
Exact Mass412.11
IUPAC Name4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
SMILESO=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)c1ccc(F)cc1
InChIInChI=1S/C20H18BFN2O4S/c22-13-4-6-15(7-5-13)29(26,27)24-14-8-12(9-14)17-10-21(25)28-19-11-23-18-3-1-2-16(18)20(17)19/h1-2,4-7,10-12,14,24-25H,3,8-9H2
InChIKeyYSCOEIFLBKPNLL-UHFFFAOYSA-N
XLogP2.34
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide (CID 158778526) is 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide is O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?
The InChIKey is YSCOEIFLBKPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BFN2O4S/c22-13-4-6-15(7-5-13)29(26,27)24-14-8-12(9-14)17-10-21(25)28-19-11-23-18-3-1-2-16(18)20(17)19/h1-2,4-7,10-12,14,24-25H,3,8-9H2.
What are the key properties of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?
4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide has a molecular weight of 412.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 158778526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).