1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

C25H33N3O6S — CID 655237

IUPAC1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3O2S.C2H2O4/c1-20-7-9-23(10-8-20)29(27,28)26-17-15-25(16-18-26)22-11-13-24(14-12-22)19-21-5-3-2-4-6-21;3-1(4)2(5)6/h2-10,22H,11-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyRCKAVJUONHDMIB-UHFFFAOYSA-N
MW503.62 g/mol
LogP2.12
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 655237) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
PubChem CID655237
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3O2S.C2H2O4/c1-20-7-9-23(10-8-20)29(27,28)26-17-15-25(16-18-26)22-11-13-24(14-12-22)19-21-5-3-2-4-6-21;3-1(4)2(5)6/h2-10,22H,11-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyRCKAVJUONHDMIB-UHFFFAOYSA-N
XLogP2.12
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dihydro-1H-isoquinolin-2-yl)-1-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethanone
CID 648263
4-[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 2901541
N-benzyl-N-ethyl-1-[4-(methylthio)benzyl]-4-piperidinamine oxalate
CID 2912097
1-Benzenesulfonyl-4-(3-methyl-cyclohexyl)-piperazine
CID 2881352
N-[1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide;oxalic acid
CID 16196802
1-(2,4-Dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine;oxalic acid
CID 16251799
1-[1-(4-Methylbenzenesulfonyl)piperidin-4-YL]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 16024807
1-(4-Methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-(1-Benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
1-(1-Benzylpiperidin-4-yl)-4-(naphthalen-2-ylsulfonyl)piperazine oxalate
CID 52998094
1-Benzyl-4-[1-(4-ethylbenzenesulfonyl)piperidin-4-YL]piperazine-2,3-dione
CID 53053360
1-Benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902703

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (CID 655237) is 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is Cc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is RCKAVJUONHDMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S.C2H2O4/c1-20-7-9-23(10-8-20)29(27,28)26-17-15-25(16-18-26)22-11-13-24(14-12-22)19-21-5-3-2-4-6-21;3-1(4)2(5)6/h2-10,22H,11-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 503.62 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 655237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).