3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane

C25H26N2O2S — CID 131662523

IUPAC3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccc(-c4ccccc4)cc3)C2C1
InChIInChI=1S/C25H26N2O2S/c28-30(29,19-21-7-3-1-4-8-21)27-17-24-16-26(25(24)18-27)15-20-11-13-23(14-12-20)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2
InChIKeyGVMAZDHTCQVSIT-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.00
Rot. Bonds6

About 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane

3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 131662523) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID131662523
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccc(-c4ccccc4)cc3)C2C1
InChIInChI=1S/C25H26N2O2S/c28-30(29,19-21-7-3-1-4-8-21)27-17-24-16-26(25(24)18-27)15-20-11-13-23(14-12-20)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2
InChIKeyGVMAZDHTCQVSIT-UHFFFAOYSA-N
XLogP4.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 131638522
6-(1-benzylpiperidin-4-yl)-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
CID 134076379
3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 134074330
2-methyl-1-[6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
CID 134076362
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 134073274
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669245
(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602951
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane (CID 131662523) is 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane is O=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccc(-c4ccccc4)cc3)C2C1.
What is the InChIKey of 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is GVMAZDHTCQVSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-30(29,19-21-7-3-1-4-8-21)27-17-24-16-26(25(24)18-27)15-20-11-13-23(14-12-20)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2.
What are the key properties of 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 418.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 131662523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).