1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine

C13H18Cl2N2O4S2 — CID 56581987

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2N2O4S2/c1-2-22(18,19)16-5-7-17(8-6-16)23(20,21)10-11-3-4-12(14)13(15)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyQAQNCJJILABVII-UHFFFAOYSA-N
MW401.34 g/mol
LogP1.79
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine

1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine (PubChem CID 56581987) has the molecular formula C13H18Cl2N2O4S2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
PubChem CID56581987
Molecular FormulaC13H18Cl2N2O4S2
Molecular Weight401.34 g/mol
Exact Mass400.01
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2N2O4S2/c1-2-22(18,19)16-5-7-17(8-6-16)23(20,21)10-11-3-4-12(14)13(15)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyQAQNCJJILABVII-UHFFFAOYSA-N
XLogP1.79
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
1-[4-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]ethanone
CID 56513255
(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665336
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 56578801
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56513256
1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959718
5-[(3,4-dichlorophenyl)methylsulfonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56514315
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 56582044
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine (CID 56581987) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine?
The InChIKey is QAQNCJJILABVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4S2/c1-2-22(18,19)16-5-7-17(8-6-16)23(20,21)10-11-3-4-12(14)13(15)9-11/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine?
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine has a molecular weight of 401.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 56581987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).