[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C26H27N3O5S — CID 2997951

IUPAC[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C26H27N3O5S/c1-19-8-10-22(11-9-19)35(32,33)28-14-12-27(13-15-28)25(30)23-17-20-5-2-3-6-21(20)18-29(23)26(31)24-7-4-16-34-24/h2-11,16,23H,12-15,17-18H2,1H3
InChIKeyZIUKTRZHWHXEQI-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.69
Rot. Bonds4

About [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 2997951) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID2997951
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C26H27N3O5S/c1-19-8-10-22(11-9-19)35(32,33)28-14-12-27(13-15-28)25(30)23-17-20-5-2-3-6-21(20)18-29(23)26(31)24-7-4-16-34-24/h2-11,16,23H,12-15,17-18H2,1H3
InChIKeyZIUKTRZHWHXEQI-UHFFFAOYSA-N
XLogP2.69
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 2997951) is [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ZIUKTRZHWHXEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-19-8-10-22(11-9-19)35(32,33)28-14-12-27(13-15-28)25(30)23-17-20-5-2-3-6-21(20)18-29(23)26(31)24-7-4-16-34-24/h2-11,16,23H,12-15,17-18H2,1H3.
What are the key properties of [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 493.59 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 2997951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).