1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid

C15H21ClN2O6S — CID 2901979

IUPAC1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19ClN2O2S.C2H2O4/c1-2-19(17,18)16-9-7-15(8-10-16)11-12-3-5-13(14)6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLRAMFGRTYKWWLT-UHFFFAOYSA-N
MW392.86 g/mol
LogP0.96
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid

1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 2901979) has the molecular formula C15H21ClN2O6S and a molecular weight of 392.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID2901979
Molecular FormulaC15H21ClN2O6S
Molecular Weight392.86 g/mol
Exact Mass392.08
IUPAC Name1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19ClN2O2S.C2H2O4/c1-2-19(17,18)16-9-7-15(8-10-16)11-12-3-5-13(14)6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLRAMFGRTYKWWLT-UHFFFAOYSA-N
XLogP0.96
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921580
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
4-[(4-chlorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34781987
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid (CID 2901979) is 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid is CCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is LRAMFGRTYKWWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S.C2H2O4/c1-2-19(17,18)16-9-7-15(8-10-16)11-12-3-5-13(14)6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 392.86 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2901979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).