3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole

C18H27N3O2S — CID 69012104

IUPAC3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole
SMILESCCCCCS(=O)(=O)c1ccc2n[nH]c(C3CCN(C)CC3)c2c1
InChIInChI=1S/C18H27N3O2S/c1-3-4-5-12-24(22,23)15-6-7-17-16(13-15)18(20-19-17)14-8-10-21(2)11-9-14/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,19,20)
InChIKeyYILGZUJCMWKPOA-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.34
Rot. Bonds6

About 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole

3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole (PubChem CID 69012104) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole
PubChem CID69012104
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole
SMILESCCCCCS(=O)(=O)c1ccc2n[nH]c(C3CCN(C)CC3)c2c1
InChIInChI=1S/C18H27N3O2S/c1-3-4-5-12-24(22,23)15-6-7-17-16(13-15)18(20-19-17)14-8-10-21(2)11-9-14/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,19,20)
InChIKeyYILGZUJCMWKPOA-UHFFFAOYSA-N
XLogP3.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole 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 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole (CID 69012104) is 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole is CCCCCS(=O)(=O)c1ccc2n[nH]c(C3CCN(C)CC3)c2c1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole?
The InChIKey is YILGZUJCMWKPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-4-5-12-24(22,23)15-6-7-17-16(13-15)18(20-19-17)14-8-10-21(2)11-9-14/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole?
3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole has a molecular weight of 349.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-5-pentylsulfonyl-2H-indazole is sourced from PubChem (CID 69012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).