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

C19H18N2O4S — CID 2838765

IUPAC2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C19H18N2O4S/c1-20-8-10-21(11-9-20)26(24,25)13-6-7-16-17(12-13)19(23)15-5-3-2-4-14(15)18(16)22/h2-7,12H,8-11H2,1H3
InChIKeyKTIVOUXYYCRAQR-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.40
Rot. Bonds2

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

2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione (PubChem CID 2838765) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione
PubChem CID2838765
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C19H18N2O4S/c1-20-8-10-21(11-9-20)26(24,25)13-6-7-16-17(12-13)19(23)15-5-3-2-4-14(15)18(16)22/h2-7,12H,8-11H2,1H3
InChIKeyKTIVOUXYYCRAQR-UHFFFAOYSA-N
XLogP1.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.40
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-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione (CID 2838765) is 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione is CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
The InChIKey is KTIVOUXYYCRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-20-8-10-21(11-9-20)26(24,25)13-6-7-16-17(12-13)19(23)15-5-3-2-4-14(15)18(16)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione?
2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione has a molecular weight of 370.43 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 2838765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).