2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione

C25H22N2O4S — CID 16832110

IUPAC2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C25H22N2O4S/c28-24-20-8-4-5-9-21(20)25(29)23-16-19(10-11-22(23)24)32(30,31)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2
InChIKeyOXVFTWKCZXLGRX-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.97
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione

2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione (PubChem CID 16832110) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione
PubChem CID16832110
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C25H22N2O4S/c28-24-20-8-4-5-9-21(20)25(29)23-16-19(10-11-22(23)24)32(30,31)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2
InChIKeyOXVFTWKCZXLGRX-UHFFFAOYSA-N
XLogP2.97
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione (CID 16832110) is 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
The InChIKey is OXVFTWKCZXLGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-24-20-8-4-5-9-21(20)25(29)23-16-19(10-11-22(23)24)32(30,31)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione has a molecular weight of 446.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 16832110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).