1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H25N3O3S — CID 2534881

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21(17-22-11-10-18-6-4-5-7-19(18)16-22)23-12-14-24(15-13-23)28(26,27)20-8-2-1-3-9-20/h1-9H,10-17H2
InChIKeyBLGGCWCDZXPDJZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP1.58
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2534881) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2534881
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21(17-22-11-10-18-6-4-5-7-19(18)16-22)23-12-14-24(15-13-23)28(26,27)20-8-2-1-3-9-20/h1-9H,10-17H2
InChIKeyBLGGCWCDZXPDJZ-UHFFFAOYSA-N
XLogP1.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2534881) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is BLGGCWCDZXPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(17-22-11-10-18-6-4-5-7-19(18)16-22)23-12-14-24(15-13-23)28(26,27)20-8-2-1-3-9-20/h1-9H,10-17H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 399.52 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2534881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).