N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide

C21H21NO4S2 — CID 25354191

IUPACN-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H21NO4S2/c1-17-8-10-19(11-9-17)22(16-18-6-4-3-5-7-18)28(25,26)21-14-12-20(13-15-21)27(2,23)24/h3-15H,16H2,1-2H3
InChIKeyDAMAPAMIYLKYHH-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.79
Rot. Bonds6

About N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide

N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide (PubChem CID 25354191) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide
PubChem CID25354191
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC NameN-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H21NO4S2/c1-17-8-10-19(11-9-17)22(16-18-6-4-3-5-7-18)28(25,26)21-14-12-20(13-15-21)27(2,23)24/h3-15H,16H2,1-2H3
InChIKeyDAMAPAMIYLKYHH-UHFFFAOYSA-N
XLogP3.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide (CID 25354191) is N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide is Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide?
The InChIKey is DAMAPAMIYLKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-17-8-10-19(11-9-17)22(16-18-6-4-3-5-7-18)28(25,26)21-14-12-20(13-15-21)27(2,23)24/h3-15H,16H2,1-2H3.
What are the key properties of N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide?
N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 25354191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).