1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine

C14H22N2O4S2 — CID 110819012

IUPAC1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
SMILESCCS(=O)(=O)N1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C14H22N2O4S2/c1-3-21(17,18)15-7-9-16(10-8-15)22(19,20)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyKWRQEOHFWCVEGZ-UHFFFAOYSA-N
MW346.47 g/mol
LogP0.79
Rot. Bonds5

About 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine

1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine (PubChem CID 110819012) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
PubChem CID110819012
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
SMILESCCS(=O)(=O)N1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C14H22N2O4S2/c1-3-21(17,18)15-7-9-16(10-8-15)22(19,20)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyKWRQEOHFWCVEGZ-UHFFFAOYSA-N
XLogP0.79
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine
CID 110357854
2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397246
2-methyl-5-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395825
2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole
CID 110397450

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine (CID 110819012) is 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine is CCS(=O)(=O)N1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is KWRQEOHFWCVEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-3-21(17,18)15-7-9-16(10-8-15)22(19,20)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine?
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 346.47 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 110819012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).