3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane

C19H21ClN2O2S — CID 131638522

IUPAC3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccccc3Cl)C2C1
InChIInChI=1S/C19H21ClN2O2S/c20-18-9-5-4-8-16(18)10-21-11-17-12-22(13-19(17)21)25(23,24)14-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2
InChIKeyLTIICTDNKUPHIX-UHFFFAOYSA-N
MW376.91 g/mol
LogP2.99
Rot. Bonds5

About 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane

3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 131638522) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID131638522
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccccc3Cl)C2C1
InChIInChI=1S/C19H21ClN2O2S/c20-18-9-5-4-8-16(18)10-21-11-17-12-22(13-19(17)21)25(23,24)14-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2
InChIKeyLTIICTDNKUPHIX-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 131662523
3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 134073274
6-(1-benzylpiperidin-4-yl)-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
CID 134076379
2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867919
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602951
2-benzyl-4-[(2-chlorophenyl)methylsulfonyl]-6-methylmorpholine
CID 110644230
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
[1-benzylsulfonyl-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 25369839
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane (CID 131638522) is 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane is O=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccccc3Cl)C2C1.
What is the InChIKey of 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is LTIICTDNKUPHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c20-18-9-5-4-8-16(18)10-21-11-17-12-22(13-19(17)21)25(23,24)14-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2.
What are the key properties of 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane?
3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 376.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 131638522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).