N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide

C29H32FN3O3S — CID 138962015

IUPACN-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1C2CC3CC1CC([C@@H](O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C29H32FN3O3S/c30-23-8-4-7-22-25-15-31-17-33(25)24(27(22)23)11-26(34)29-12-19-9-20(13-29)28(21(10-19)14-29)32-37(35,36)16-18-5-2-1-3-6-18/h1-8,15,17,19-21,24,26,28,32,34H,9-14,16H2/t19?,20?,21?,24?,26-,28?,29?/m0/s1
InChIKeyCUEXMUORBOKMQK-BIIDFQGASA-N
MW521.66 g/mol
LogP4.66
Rot. Bonds7

About N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide

N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide (PubChem CID 138962015) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide
PubChem CID138962015
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC NameN-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1C2CC3CC1CC([C@@H](O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C29H32FN3O3S/c30-23-8-4-7-22-25-15-31-17-33(25)24(27(22)23)11-26(34)29-12-19-9-20(13-29)28(21(10-19)14-29)32-37(35,36)16-18-5-2-1-3-6-18/h1-8,15,17,19-21,24,26,28,32,34H,9-14,16H2/t19?,20?,21?,24?,26-,28?,29?/m0/s1
InChIKeyCUEXMUORBOKMQK-BIIDFQGASA-N
XLogP4.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole
CID 134204452
5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195143
5-[(1S)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195144
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol
CID 134195213
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
CID 122499242
2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
CID 122499032
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid
CID 134204402
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carbonitrile
CID 122499154
[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate
CID 134195247
1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea
CID 134204581
1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-(4-fluorophenyl)urea;1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-(4-methylphenyl)urea;1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-phenylurea;1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-pyridin-3-ylurea
CID 161438111
1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide
CID 134204454

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide (CID 138962015) is N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NC1C2CC3CC1CC([C@@H](O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide?
The InChIKey is CUEXMUORBOKMQK-BIIDFQGASA-N. The full InChI is InChI=1S/C29H32FN3O3S/c30-23-8-4-7-22-25-15-31-17-33(25)24(27(22)23)11-26(34)29-12-19-9-20(13-29)28(21(10-19)14-29)32-37(35,36)16-18-5-2-1-3-6-18/h1-8,15,17,19-21,24,26,28,32,34H,9-14,16H2/t19?,20?,21?,24?,26-,28?,29?/m0/s1.
What are the key properties of N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide?
N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide has a molecular weight of 521.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 138962015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).