4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide

C20H25N3O2S — CID 90825825

IUPAC4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccccc1)c1ccc(CN2CC3CC2CN3)cc1
InChIInChI=1S/C20H25N3O2S/c24-26(25,22-11-10-16-4-2-1-3-5-16)20-8-6-17(7-9-20)14-23-15-18-12-19(23)13-21-18/h1-9,18-19,21-22H,10-15H2
InChIKeyHQEWPJQJROWFHF-UHFFFAOYSA-N
MW371.51 g/mol
LogP1.75
Rot. Bonds7

About 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide

4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 90825825) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID90825825
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccccc1)c1ccc(CN2CC3CC2CN3)cc1
InChIInChI=1S/C20H25N3O2S/c24-26(25,22-11-10-16-4-2-1-3-5-16)20-8-6-17(7-9-20)14-23-15-18-12-19(23)13-21-18/h1-9,18-19,21-22H,10-15H2
InChIKeyHQEWPJQJROWFHF-UHFFFAOYSA-N
XLogP1.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 91152837
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 76853708
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 22695565
4-N-cyclohexyl-1-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1429121
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
4-hydrazinyl-N-(2-phenylethyl)benzenesulfonamide
CID 43454992
4-methylsulfanyl-N-(2-phenylethyl)benzenesulfonamide
CID 961989
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide (CID 90825825) is 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide is O=S(=O)(NCCc1ccccc1)c1ccc(CN2CC3CC2CN3)cc1.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is HQEWPJQJROWFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-26(25,22-11-10-16-4-2-1-3-5-16)20-8-6-17(7-9-20)14-23-15-18-12-19(23)13-21-18/h1-9,18-19,21-22H,10-15H2.
What are the key properties of 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide?
4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 371.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 90825825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).