1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

C21H26N2O7S — CID 90483336

IUPAC1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S.C2H2O4/c1-16-7-9-18(10-8-16)25(22,23)21-13-11-20(12-14-21)15-17-5-3-4-6-19(17)24-2;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWNSLTDMBLQSJBG-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.67
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 90483336) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
PubChem CID90483336
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S.C2H2O4/c1-16-7-9-18(10-8-16)25(22,23)21-13-11-20(12-14-21)15-17-5-3-4-6-19(17)24-2;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWNSLTDMBLQSJBG-UHFFFAOYSA-N
XLogP1.67
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.67
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

1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (CID 90483336) is 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is COc1ccccc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is WNSLTDMBLQSJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C2H2O4/c1-16-7-9-18(10-8-16)25(22,23)21-13-11-20(12-14-21)15-17-5-3-4-6-19(17)24-2;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 450.51 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90483336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).