N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide

C21H28N2O4S2 — CID 59826023

IUPACN-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-22(16-18-6-4-3-5-7-18)29(26,27)21-10-8-19(9-11-21)17-23-14-12-20(13-15-23)28(2,24)25/h3-11,20H,12-17H2,1-2H3
InChIKeyMYLVYXUEWNDEFS-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.52
Rot. Bonds7

About N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide

N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide (PubChem CID 59826023) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide
PubChem CID59826023
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-22(16-18-6-4-3-5-7-18)29(26,27)21-10-8-19(9-11-21)17-23-14-12-20(13-15-23)28(2,24)25/h3-11,20H,12-17H2,1-2H3
InChIKeyMYLVYXUEWNDEFS-UHFFFAOYSA-N
XLogP2.52
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 91152837
N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 3667650
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
CID 59826329
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
5-[benzyl(methyl)sulfamoyl]-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-chlorobenzamide
CID 41013038
N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 1168554
1-benzyl-4-[methyl(sulfinato)amino]piperidine
CID 59098116
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 23909328
N-benzyl-N-(cyclopropylmethyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826270
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
N-(1-benzylpiperidin-4-yl)-N,4-diphenylbenzenesulfonamide
CID 10184484

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide (CID 59826023) is N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide?
The InChIKey is MYLVYXUEWNDEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-22(16-18-6-4-3-5-7-18)29(26,27)21-10-8-19(9-11-21)17-23-14-12-20(13-15-23)28(2,24)25/h3-11,20H,12-17H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide?
N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 59826023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).