formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline

C21H21N5O4S — CID 158933529

IUPACformic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline
SMILESO=CO.O=S(=O)(c1cnc2ccccc2c1)n1ncc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C20H19N5O2S.CH2O2/c26-28(27,18-11-15-3-1-2-4-19(15)22-14-18)25-20-12-17(6-5-16(20)13-23-25)24-9-7-21-8-10-24;2-1-3/h1-6,11-14,21H,7-10H2;1H,(H,2,3)
InChIKeyJJJCEOATDBBDDW-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.93
Rot. Bonds3

About formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline

formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline (PubChem CID 158933529) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline.

Molecular Properties

Compound Nameformic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline
PubChem CID158933529
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Nameformic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline
SMILESO=CO.O=S(=O)(c1cnc2ccccc2c1)n1ncc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C20H19N5O2S.CH2O2/c26-28(27,18-11-15-3-1-2-4-19(15)22-14-18)25-20-12-17(6-5-16(20)13-23-25)24-9-7-21-8-10-24;2-1-3/h1-6,11-14,21H,7-10H2;1H,(H,2,3)
InChIKeyJJJCEOATDBBDDW-UHFFFAOYSA-N
XLogP1.93
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline 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 formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline?
The IUPAC name of formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline (CID 158933529) is formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline.
What is the SMILES notation for formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline?
The canonical SMILES for formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline is O=CO.O=S(=O)(c1cnc2ccccc2c1)n1ncc2ccc(N3CCNCC3)cc21.
What is the InChIKey of formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline?
The InChIKey is JJJCEOATDBBDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S.CH2O2/c26-28(27,18-11-15-3-1-2-4-19(15)22-14-18)25-20-12-17(6-5-16(20)13-23-25)24-9-7-21-8-10-24;2-1-3/h1-6,11-14,21H,7-10H2;1H,(H,2,3).
What are the key properties of formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline?
formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline has a molecular weight of 439.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline is sourced from PubChem (CID 158933529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).