3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C17H25N3O4S2 — CID 120711765

IUPAC3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2)N1CCCC1
InChIInChI=1S/C17H25N3O4S2/c21-25(22,19-10-3-4-11-19)16-5-1-2-6-17(16)26(23,24)20-12-9-14-7-8-15(13-20)18-14/h1-2,5-6,14-15,18H,3-4,7-13H2
InChIKeyZDAOPZWUQDVVOJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP0.99
Rot. Bonds4

About 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711765) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711765
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2)N1CCCC1
InChIInChI=1S/C17H25N3O4S2/c21-25(22,19-10-3-4-11-19)16-5-1-2-6-17(16)26(23,24)20-12-9-14-7-8-15(13-20)18-14/h1-2,5-6,14-15,18H,3-4,7-13H2
InChIKeyZDAOPZWUQDVVOJ-UHFFFAOYSA-N
XLogP0.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989191
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
3-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989232
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711765) is 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2)N1CCCC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ZDAOPZWUQDVVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c21-25(22,19-10-3-4-11-19)16-5-1-2-6-17(16)26(23,24)20-12-9-14-7-8-15(13-20)18-14/h1-2,5-6,14-15,18H,3-4,7-13H2.
What are the key properties of 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 399.54 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).