4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile

C18H15N5O2S — CID 122504424

IUPAC4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile
SMILESN#Cc1ccc(NS(=O)(=O)NCC2c3ccccc3-c3cncn32)cc1
InChIInChI=1S/C18H15N5O2S/c19-9-13-5-7-14(8-6-13)22-26(24,25)21-11-18-16-4-2-1-3-15(16)17-10-20-12-23(17)18/h1-8,10,12,18,21-22H,11H2
InChIKeyVFMKSTWBVCHRPL-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.27
Rot. Bonds5

About 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile

4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile (PubChem CID 122504424) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile.

Molecular Properties

Compound Name4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile
PubChem CID122504424
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile
SMILESN#Cc1ccc(NS(=O)(=O)NCC2c3ccccc3-c3cncn32)cc1
InChIInChI=1S/C18H15N5O2S/c19-9-13-5-7-14(8-6-13)22-26(24,25)21-11-18-16-4-2-1-3-15(16)17-10-20-12-23(17)18/h1-8,10,12,18,21-22H,11H2
InChIKeyVFMKSTWBVCHRPL-UHFFFAOYSA-N
XLogP2.27
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyanophenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504382
4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile
CID 145139926
N-(4-cyanophenyl)-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxamide
CID 70874806
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504461
1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea
CID 122498942
1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504264
2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile
CID 134339443
1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea
CID 122504481
(2S)-N-[[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]-2-phenylpropanamide
CID 145351978
1-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)-3-(3-phenylphenyl)urea
CID 122504291
1,1-dicyclohexyl-3-[[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
CID 145351818
(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6S)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6S)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6R)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6R)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 162241832

Frequently Asked Questions

What is the IUPAC name of 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile?
The IUPAC name of 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile (CID 122504424) is 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile.
What is the SMILES notation for 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile?
The canonical SMILES for 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile is N#Cc1ccc(NS(=O)(=O)NCC2c3ccccc3-c3cncn32)cc1.
What is the InChIKey of 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile?
The InChIKey is VFMKSTWBVCHRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c19-9-13-5-7-14(8-6-13)22-26(24,25)21-11-18-16-4-2-1-3-15(16)17-10-20-12-23(17)18/h1-8,10,12,18,21-22H,11H2.
What are the key properties of 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile?
4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile has a molecular weight of 365.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile is sourced from PubChem (CID 122504424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).