4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide

C25H29N3O4S — CID 70914165

IUPAC4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(COC2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C25H29N3O4S/c26-33(30,31)20-11-5-17(6-12-20)15-32-19-9-7-18(8-10-19)25(29)13-23-21-3-1-2-4-22(21)24-14-27-16-28(23)24/h1-6,11-12,14,16,18-19,23,25,29H,7-10,13,15H2,(H2,26,30,31)
InChIKeyQNJODCZLOPWGFX-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.63
Rot. Bonds7

About 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide

4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide (PubChem CID 70914165) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide
PubChem CID70914165
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(COC2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C25H29N3O4S/c26-33(30,31)20-11-5-17(6-12-20)15-32-19-9-7-18(8-10-19)25(29)13-23-21-3-1-2-4-22(21)24-14-27-16-28(23)24/h1-6,11-12,14,16,18-19,23,25,29H,7-10,13,15H2,(H2,26,30,31)
InChIKeyQNJODCZLOPWGFX-UHFFFAOYSA-N
XLogP3.63
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide (CID 70914165) is 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(COC2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1.
What is the InChIKey of 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
The InChIKey is QNJODCZLOPWGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c26-33(30,31)20-11-5-17(6-12-20)15-32-19-9-7-18(8-10-19)25(29)13-23-21-3-1-2-4-22(21)24-14-27-16-28(23)24/h1-6,11-12,14,16,18-19,23,25,29H,7-10,13,15H2,(H2,26,30,31).
What are the key properties of 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide is sourced from PubChem (CID 70914165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).