1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one

C21H22N4O5S — CID 123241361

IUPAC1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O5S/c1-2-31(29,30)24-11-9-23(10-12-24)18-8-7-15(13-19(18)25(27)28)21-17-6-4-3-5-16(17)20(26)14-22-21/h3-8,13H,2,9-12,14H2,1H3
InChIKeyKFBHMRSCRPNYFO-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.10
Rot. Bonds5

About 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one

1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one (PubChem CID 123241361) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one
PubChem CID123241361
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O5S/c1-2-31(29,30)24-11-9-23(10-12-24)18-8-7-15(13-19(18)25(27)28)21-17-6-4-3-5-16(17)20(26)14-22-21/h3-8,13H,2,9-12,14H2,1H3
InChIKeyKFBHMRSCRPNYFO-UHFFFAOYSA-N
XLogP2.10
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one
CID 159036550
5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 3721186
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209201
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133343061
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one?
The IUPAC name of 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one (CID 123241361) is 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one is CCS(=O)(=O)N1CCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one?
The InChIKey is KFBHMRSCRPNYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-2-31(29,30)24-11-9-23(10-12-24)18-8-7-15(13-19(18)25(27)28)21-17-6-4-3-5-16(17)20(26)14-22-21/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one?
1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one has a molecular weight of 442.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 123241361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).