N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide

C30H34N4O4S — CID 134195230

IUPACN-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1
InChIInChI=1S/C30H34N4O4S/c1-18(35)32-22-6-8-23(9-7-22)39(37,38)33-30-13-19-10-20(14-30)29(21(11-19)15-30)28(36)12-26-24-4-2-3-5-25(24)27-16-31-17-34(26)27/h2-9,16-17,19-21,26,28-29,33,36H,10-15H2,1H3,(H,32,35)
InChIKeyNJDPZAFPHPXEBE-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.34
Rot. Bonds7

About N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide

N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide (PubChem CID 134195230) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide
PubChem CID134195230
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC NameN-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1
InChIInChI=1S/C30H34N4O4S/c1-18(35)32-22-6-8-23(9-7-22)39(37,38)33-30-13-19-10-20(14-30)29(21(11-19)15-30)28(36)12-26-24-4-2-3-5-25(24)27-16-31-17-34(26)27/h2-9,16-17,19-21,26,28-29,33,36H,10-15H2,1H3,(H,32,35)
InChIKeyNJDPZAFPHPXEBE-UHFFFAOYSA-N
XLogP4.34
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159010723
1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
CID 134204244
3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol
CID 122498948
1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea
CID 134204487
1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
CID 134195315
N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide
CID 163522941
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
4-[(1R)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 70874486
4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxymethyl]benzenesulfonamide
CID 70914165
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide
CID 158254324
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxylic acid
CID 145402383
tert-butyl 4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylate
CID 66558721

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide (CID 134195230) is N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.
What is the InChIKey of N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide?
The InChIKey is NJDPZAFPHPXEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-18(35)32-22-6-8-23(9-7-22)39(37,38)33-30-13-19-10-20(14-30)29(21(11-19)15-30)28(36)12-26-24-4-2-3-5-25(24)27-16-31-17-34(26)27/h2-9,16-17,19-21,26,28-29,33,36H,10-15H2,1H3,(H,32,35).
What are the key properties of N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide?
N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide has a molecular weight of 546.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 134195230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).