N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide

C21H21NO4S2 — CID 162646148

IUPACN,N-dibenzyl-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H21NO4S2/c1-27(23,24)20-14-8-9-15-21(20)28(25,26)22(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15H,16-17H2,1H3
InChIKeyAEFDEBZDCRUDJJ-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.48
Rot. Bonds7

About N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide

N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide (PubChem CID 162646148) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-methylsulfonylbenzenesulfonamide
PubChem CID162646148
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC NameN,N-dibenzyl-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H21NO4S2/c1-27(23,24)20-14-8-9-15-21(20)28(25,26)22(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15H,16-17H2,1H3
InChIKeyAEFDEBZDCRUDJJ-UHFFFAOYSA-N
XLogP3.48
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide (CID 162646148) is N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide?
The InChIKey is AEFDEBZDCRUDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-27(23,24)20-14-8-9-15-21(20)28(25,26)22(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15H,16-17H2,1H3.
What are the key properties of N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide?
N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 162646148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).