[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate

C22H26N2O6S2 — CID 122191570

IUPAC[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(C23CC4CC(C2)CC(c2ccc(OS(N)(=O)=O)cc2)(C4)C3)cc1
InChIInChI=1S/C22H26N2O6S2/c23-31(25,26)29-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(8-4-18)30-32(24,27)28/h1-8,15-16H,9-14H2,(H2,23,25,26)(H2,24,27,28)
InChIKeyJXPZIJXFRRHJHP-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.64
Rot. Bonds6

About [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate

[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate (PubChem CID 122191570) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
PubChem CID122191570
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(C23CC4CC(C2)CC(c2ccc(OS(N)(=O)=O)cc2)(C4)C3)cc1
InChIInChI=1S/C22H26N2O6S2/c23-31(25,26)29-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(8-4-18)30-32(24,27)28/h1-8,15-16H,9-14H2,(H2,23,25,26)(H2,24,27,28)
InChIKeyJXPZIJXFRRHJHP-UHFFFAOYSA-N
XLogP2.64
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate?
The IUPAC name of [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate (CID 122191570) is [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate.
What is the SMILES notation for [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate?
The canonical SMILES for [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(C23CC4CC(C2)CC(c2ccc(OS(N)(=O)=O)cc2)(C4)C3)cc1.
What is the InChIKey of [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate?
The InChIKey is JXPZIJXFRRHJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c23-31(25,26)29-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(8-4-18)30-32(24,27)28/h1-8,15-16H,9-14H2,(H2,23,25,26)(H2,24,27,28).
What are the key properties of [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate?
[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate has a molecular weight of 478.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate is sourced from PubChem (CID 122191570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).