N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

C22H24N4O4S — CID 16748632

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIInChI=1S/C22H24N4O4S/c1-30-19-7-5-18(6-8-19)25-11-13-26(14-12-25)22(27)16-24-31(28,29)21-4-2-3-17-15-23-10-9-20(17)21/h2-10,15,24H,11-14,16H2,1H3
InChIKeyWBNNUMXWNRPPLJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.87
Rot. Bonds6

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (PubChem CID 16748632) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
PubChem CID16748632
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIInChI=1S/C22H24N4O4S/c1-30-19-7-5-18(6-8-19)25-11-13-26(14-12-25)22(27)16-24-31(28,29)21-4-2-3-17-15-23-10-9-20(17)21/h2-10,15,24H,11-14,16H2,1H3
InChIKeyWBNNUMXWNRPPLJ-UHFFFAOYSA-N
XLogP1.87
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-pyridin-3-ylacetamide
CID 113097945
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 166412324
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
CID 11125213
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (CID 16748632) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The InChIKey is WBNNUMXWNRPPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-30-19-7-5-18(6-8-19)25-11-13-26(14-12-25)22(27)16-24-31(28,29)21-4-2-3-17-15-23-10-9-20(17)21/h2-10,15,24H,11-14,16H2,1H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide has a molecular weight of 440.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16748632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).