3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

C20H25N3O3S — CID 43918658

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3S/c1-21(2)20(24)18-8-6-7-17(15-18)16-22-11-13-23(14-12-22)27(25,26)19-9-4-3-5-10-19/h3-10,15H,11-14,16H2,1-2H3
InChIKeyRKORHNJGWDEHNA-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.89
Rot. Bonds5

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 43918658) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID43918658
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3S/c1-21(2)20(24)18-8-6-7-17(15-18)16-22-11-13-23(14-12-22)27(25,26)19-9-4-3-5-10-19/h3-10,15H,11-14,16H2,1-2H3
InChIKeyRKORHNJGWDEHNA-UHFFFAOYSA-N
XLogP1.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3,4-dichlorophenyl)methyl]-N-methylbenzamide
CID 25163092
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 24819858
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 52551951
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55988324
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide (CID 43918658) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is RKORHNJGWDEHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-21(2)20(24)18-8-6-7-17(15-18)16-22-11-13-23(14-12-22)27(25,26)19-9-4-3-5-10-19/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 43918658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).