N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide

C20H27N3O2S — CID 59826329

IUPACN-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
SMILESCN1CCN(Cc2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)CC1
InChIInChI=1S/C20H27N3O2S/c1-21-11-13-23(14-12-21)17-19-9-6-10-20(15-19)26(24,25)22(2)16-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyQTTVRZDIUXWGBB-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.25
Rot. Bonds6

About N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide

N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide (PubChem CID 59826329) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
PubChem CID59826329
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
SMILESCN1CCN(Cc2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)CC1
InChIInChI=1S/C20H27N3O2S/c1-21-11-13-23(14-12-21)17-19-9-6-10-20(15-19)26(24,25)22(2)16-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyQTTVRZDIUXWGBB-UHFFFAOYSA-N
XLogP2.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-3-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 59826289
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
N,N-dimethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 134055383
N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide
CID 59826023
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 27159090
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
N-benzyl-N-cyclopropyl-3-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826080
N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 3667650
N,N-dibenzyl-3-[(dimethylamino)methyl]benzenesulfonamide
CID 59826387
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide
CID 110670077

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide (CID 59826329) is N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide is CN1CCN(Cc2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide?
The InChIKey is QTTVRZDIUXWGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-21-11-13-23(14-12-21)17-19-9-6-10-20(15-19)26(24,25)22(2)16-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide?
N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 59826329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).