N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C25H27N3O2S — CID 59826079

IUPACN,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1cccc(N2CC3CC2CN3)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27N3O2S/c29-31(30,25-13-7-12-23(15-25)28-19-22-14-24(28)16-26-22)27(17-20-8-3-1-4-9-20)18-21-10-5-2-6-11-21/h1-13,15,22,24,26H,14,16-19H2
InChIKeyHKTIRUWPGXDOER-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.63
Rot. Bonds7

About N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 59826079) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID59826079
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1cccc(N2CC3CC2CN3)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27N3O2S/c29-31(30,25-13-7-12-23(15-25)28-19-22-14-24(28)16-26-22)27(17-20-8-3-1-4-9-20)18-21-10-5-2-6-11-21/h1-13,15,22,24,26H,14,16-19H2
InChIKeyHKTIRUWPGXDOER-UHFFFAOYSA-N
XLogP3.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 59826079) is N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is O=S(=O)(c1cccc(N2CC3CC2CN3)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is HKTIRUWPGXDOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-31(30,25-13-7-12-23(15-25)28-19-22-14-24(28)16-26-22)27(17-20-8-3-1-4-9-20)18-21-10-5-2-6-11-21/h1-13,15,22,24,26H,14,16-19H2.
What are the key properties of N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 433.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 59826079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).