1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid

C22H20N2O5S — CID 170189844

IUPAC1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid
SMILESO=C1c2ccccc2C(=O)c2cc(C(=O)N3CCN(C4(S(=O)O)CC4)CC3)ccc21
InChIInChI=1S/C22H20N2O5S/c25-19-15-3-1-2-4-16(15)20(26)18-13-14(5-6-17(18)19)21(27)23-9-11-24(12-10-23)22(7-8-22)30(28)29/h1-6,13H,7-12H2,(H,28,29)
InChIKeyRGNALJSBZJFQQL-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.93
Rot. Bonds3

About 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid

1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid (PubChem CID 170189844) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid.

Molecular Properties

Compound Name1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid
PubChem CID170189844
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid
SMILESO=C1c2ccccc2C(=O)c2cc(C(=O)N3CCN(C4(S(=O)O)CC4)CC3)ccc21
InChIInChI=1S/C22H20N2O5S/c25-19-15-3-1-2-4-16(15)20(26)18-13-14(5-6-17(18)19)21(27)23-9-11-24(12-10-23)22(7-8-22)30(28)29/h1-6,13H,7-12H2,(H,28,29)
InChIKeyRGNALJSBZJFQQL-UHFFFAOYSA-N
XLogP1.93
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid?
The IUPAC name of 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid (CID 170189844) is 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid.
What is the SMILES notation for 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid?
The canonical SMILES for 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid is O=C1c2ccccc2C(=O)c2cc(C(=O)N3CCN(C4(S(=O)O)CC4)CC3)ccc21.
What is the InChIKey of 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid?
The InChIKey is RGNALJSBZJFQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-19-15-3-1-2-4-16(15)20(26)18-13-14(5-6-17(18)19)21(27)23-9-11-24(12-10-23)22(7-8-22)30(28)29/h1-6,13H,7-12H2,(H,28,29).
What are the key properties of 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid?
1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid has a molecular weight of 424.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid is sourced from PubChem (CID 170189844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).