1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea

C31H35FN4O4S — CID 134204559

IUPAC1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea
SMILESO=C(NCCC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H35FN4O4S/c32-22-5-7-23(8-6-22)41(39,40)35-30(38)34-10-9-24-20-11-19-12-21(24)16-31(14-19,15-20)29(37)13-27-25-3-1-2-4-26(25)28-17-33-18-36(27)28/h1-8,17-21,24,27,29,37H,9-16H2,(H2,34,35,38)
InChIKeyZFVKFPCOYQCXDI-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.86
Rot. Bonds8

About 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea

1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea (PubChem CID 134204559) has the molecular formula C31H35FN4O4S and a molecular weight of 578.71 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea
PubChem CID134204559
Molecular FormulaC31H35FN4O4S
Molecular Weight578.71 g/mol
Exact Mass578.24
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea
SMILESO=C(NCCC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H35FN4O4S/c32-22-5-7-23(8-6-22)41(39,40)35-30(38)34-10-9-24-20-11-19-12-21(24)16-31(14-19,15-20)29(37)13-27-25-3-1-2-4-26(25)28-17-33-18-36(27)28/h1-8,17-21,24,27,29,37H,9-16H2,(H2,34,35,38)
InChIKeyZFVKFPCOYQCXDI-UHFFFAOYSA-N
XLogP4.86
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea (CID 134204559) is 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea is O=C(NCCC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea?
The InChIKey is ZFVKFPCOYQCXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4S/c32-22-5-7-23(8-6-22)41(39,40)35-30(38)34-10-9-24-20-11-19-12-21(24)16-31(14-19,15-20)29(37)13-27-25-3-1-2-4-26(25)28-17-33-18-36(27)28/h1-8,17-21,24,27,29,37H,9-16H2,(H2,34,35,38).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea?
1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea has a molecular weight of 578.71 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea is sourced from PubChem (CID 134204559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).