3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

C21H29N3O2S — CID 27159090

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(N2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIInChI=1S/C21H29N3O2S/c1-17-7-5-10-21(18(17)2)24-13-11-23(12-14-24)16-19-8-6-9-20(15-19)27(25,26)22(3)4/h5-10,15H,11-14,16H2,1-4H3
InChIKeySYGINCFWKKASEO-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.88
Rot. Bonds5

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 27159090) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID27159090
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(N2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIInChI=1S/C21H29N3O2S/c1-17-7-5-10-21(18(17)2)24-13-11-23(12-14-24)16-19-8-6-9-20(15-19)27(25,26)22(3)4/h5-10,15H,11-14,16H2,1-4H3
InChIKeySYGINCFWKKASEO-UHFFFAOYSA-N
XLogP2.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
N,N-dimethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 134055383
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
CID 163327642
4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913
N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
CID 59826329
N,N-dimethyl-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 78847044
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
CID 51170901
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
N-(2-chlorophenyl)-2-[4-[[3-(dimethylsulfamoyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 29162437

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 27159090) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is Cc1cccc(N2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is SYGINCFWKKASEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-17-7-5-10-21(18(17)2)24-13-11-23(12-14-24)16-19-8-6-9-20(15-19)27(25,26)22(3)4/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 27159090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).