ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate

C20H27NO4S3 — CID 59053801

IUPACethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate
SMILESCCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C21SCCS1
InChIInChI=1S/C20H27NO4S3/c1-3-25-19(22)15-10-16-12-21(13-17(11-15)20(16)26-8-9-27-20)28(23,24)18-6-4-14(2)5-7-18/h4-7,15-17H,3,8-13H2,1-2H3
InChIKeyALJVQCLOIPGSDJ-UHFFFAOYSA-N
MW441.64 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate

ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate (PubChem CID 59053801) has the molecular formula C20H27NO4S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate.

Molecular Properties

Compound Nameethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate
PubChem CID59053801
Molecular FormulaC20H27NO4S3
Molecular Weight441.64 g/mol
Exact Mass441.11
IUPAC Nameethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate
SMILESCCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C21SCCS1
InChIInChI=1S/C20H27NO4S3/c1-3-25-19(22)15-10-16-12-21(13-17(11-15)20(16)26-8-9-27-20)28(23,24)18-6-4-14(2)5-7-18/h4-7,15-17H,3,8-13H2,1-2H3
InChIKeyALJVQCLOIPGSDJ-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate 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 ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate?
The IUPAC name of ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate (CID 59053801) is ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate.
What is the SMILES notation for ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate?
The canonical SMILES for ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate is CCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C21SCCS1.
What is the InChIKey of ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate?
The InChIKey is ALJVQCLOIPGSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S3/c1-3-25-19(22)15-10-16-12-21(13-17(11-15)20(16)26-8-9-27-20)28(23,24)18-6-4-14(2)5-7-18/h4-7,15-17H,3,8-13H2,1-2H3.
What are the key properties of ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate?
ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate has a molecular weight of 441.64 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate is sourced from PubChem (CID 59053801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).