1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid

C20H23BrN2O7S — CID 17366066

IUPAC1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21BrN2O3S.C2H2O4/c1-24-18-8-7-16(19)13-15(18)14-20-9-11-21(12-10-20)25(22,23)17-5-3-2-4-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyLKWGKXZIRWKTKJ-UHFFFAOYSA-N
MW515.38 g/mol
LogP2.12
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid

1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366066) has the molecular formula C20H23BrN2O7S and a molecular weight of 515.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17366066
Molecular FormulaC20H23BrN2O7S
Molecular Weight515.38 g/mol
Exact Mass514.04
IUPAC Name1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21BrN2O3S.C2H2O4/c1-24-18-8-7-16(19)13-15(18)14-20-9-11-21(12-10-20)25(22,23)17-5-3-2-4-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyLKWGKXZIRWKTKJ-UHFFFAOYSA-N
XLogP2.12
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
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

1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
CID 46294844
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-(5-bromo-2-fluorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 60609489
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid (CID 17366066) is 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is LKWGKXZIRWKTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S.C2H2O4/c1-24-18-8-7-16(19)13-15(18)14-20-9-11-21(12-10-20)25(22,23)17-5-3-2-4-6-17;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-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 515.38 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-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).