2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine

C18H31N3O2S — CID 110290431

IUPAC2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCc1ccccc1CS(=O)(=O)N1CC(C)N(CCN(C)C)C(C)C1
InChIInChI=1S/C18H31N3O2S/c1-15-8-6-7-9-18(15)14-24(22,23)20-12-16(2)21(17(3)13-20)11-10-19(4)5/h6-9,16-17H,10-14H2,1-5H3
InChIKeyJRIHPLUXWZTXRT-UHFFFAOYSA-N
MW353.53 g/mol
LogP1.78
Rot. Bonds6

About 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 110290431) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID110290431
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCc1ccccc1CS(=O)(=O)N1CC(C)N(CCN(C)C)C(C)C1
InChIInChI=1S/C18H31N3O2S/c1-15-8-6-7-9-18(15)14-24(22,23)20-12-16(2)21(17(3)13-20)11-10-19(4)5/h6-9,16-17H,10-14H2,1-5H3
InChIKeyJRIHPLUXWZTXRT-UHFFFAOYSA-N
XLogP1.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110413068
2-methyl-4-[(2-methylphenyl)methylsulfonyl]-1-phenylpiperazine
CID 110658075
3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 166248639
N,N-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819070
3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290566
2-[4-(4-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylethanamine
CID 110290412
tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 97177083
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]piperidin-4-amine
CID 120779763
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 110290431) is 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine is Cc1ccccc1CS(=O)(=O)N1CC(C)N(CCN(C)C)C(C)C1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is JRIHPLUXWZTXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-15-8-6-7-9-18(15)14-24(22,23)20-12-16(2)21(17(3)13-20)11-10-19(4)5/h6-9,16-17H,10-14H2,1-5H3.
What are the key properties of 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 353.53 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 110290431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).