1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid

C20H23ClN2O7S — CID 17366067

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21ClN2O3S.C2H2O4/c1-24-17-5-7-18(8-6-17)25(22,23)21-11-9-20(10-12-21)14-15-3-2-4-16(19)13-15;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyYTIQBFQHQCUETJ-UHFFFAOYSA-N
MW470.93 g/mol
LogP2.01
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid

1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 17366067) has the molecular formula C20H23ClN2O7S and a molecular weight of 470.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
PubChem CID17366067
Molecular FormulaC20H23ClN2O7S
Molecular Weight470.93 g/mol
Exact Mass470.09
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21ClN2O3S.C2H2O4/c1-24-17-5-7-18(8-6-17)25(22,23)21-11-9-20(10-12-21)14-15-3-2-4-16(19)13-15;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyYTIQBFQHQCUETJ-UHFFFAOYSA-N
XLogP2.01
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 52.01
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-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-[(3-chlorophenyl)methyl]-4-(4-methoxy-2-methylphenyl)sulfonylpiperazine
CID 110399108
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid (CID 17366067) is 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid is COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is YTIQBFQHQCUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S.C2H2O4/c1-24-17-5-7-18(8-6-17)25(22,23)21-11-9-20(10-12-21)14-15-3-2-4-16(19)13-15;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 470.93 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 17366067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).