2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid

C24H29N3O7S — CID 648263

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc4C3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O3S.C2H2O4/c1-18-6-8-21(9-7-18)29(27,28)25-14-12-24(13-15-25)22(26)17-23-11-10-19-4-2-3-5-20(19)16-23;3-1(4)2(5)6/h2-9H,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyGPCQNZICVZAXND-UHFFFAOYSA-N
MW503.58 g/mol
LogP1.04
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid (PubChem CID 648263) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid
PubChem CID648263
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc4C3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O3S.C2H2O4/c1-18-6-8-21(9-7-18)29(27,28)25-14-12-24(13-15-25)22(26)17-23-11-10-19-4-2-3-5-20(19)16-23;3-1(4)2(5)6/h2-9H,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyGPCQNZICVZAXND-UHFFFAOYSA-N
XLogP1.04
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid (CID 648263) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc4C3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
The InChIKey is GPCQNZICVZAXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.C2H2O4/c1-18-6-8-21(9-7-18)29(27,28)25-14-12-24(13-15-25)22(26)17-23-11-10-19-4-2-3-5-20(19)16-23;3-1(4)2(5)6/h2-9H,10-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid has a molecular weight of 503.58 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 648263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).