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

C23H27N3O4S — CID 2533589

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O4S/c27-22(10-11-23(28)25-13-12-19-6-4-5-7-20(19)18-25)24-14-16-26(17-15-24)31(29,30)21-8-2-1-3-9-21/h1-9H,10-18H2
InChIKeyODLBDKOKEDBIMY-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.88
Rot. Bonds5

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione (PubChem CID 2533589) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
PubChem CID2533589
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O4S/c27-22(10-11-23(28)25-13-12-19-6-4-5-7-20(19)18-25)24-14-16-26(17-15-24)31(29,30)21-8-2-1-3-9-21/h1-9H,10-18H2
InChIKeyODLBDKOKEDBIMY-UHFFFAOYSA-N
XLogP1.88
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.88
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]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione (CID 2533589) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The InChIKey is ODLBDKOKEDBIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22(10-11-23(28)25-13-12-19-6-4-5-7-20(19)18-25)24-14-16-26(17-15-24)31(29,30)21-8-2-1-3-9-21/h1-9H,10-18H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione has a molecular weight of 441.55 g/mol, XLogP of 1.88, 5 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]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione is sourced from PubChem (CID 2533589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).