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

C20H22BrN3O9S — CID 2903017

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C18H20BrN3O5S.C2H2O4/c1-27-18-7-2-14(12-17(18)19)13-20-8-10-21(11-9-20)28(25,26)16-5-3-15(4-6-16)22(23)24;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyNKPASRGXNYLCHK-UHFFFAOYSA-N
MW560.38 g/mol
LogP2.03
Rot. Bonds6

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

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 2903017) has the molecular formula C20H22BrN3O9S and a molecular weight of 560.38 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
PubChem CID2903017
Molecular FormulaC20H22BrN3O9S
Molecular Weight560.38 g/mol
Exact Mass559.03
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C18H20BrN3O5S.C2H2O4/c1-27-18-7-2-14(12-17(18)19)13-20-8-10-21(11-9-20)28(25,26)16-5-3-15(4-6-16)22(23)24;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyNKPASRGXNYLCHK-UHFFFAOYSA-N
XLogP2.03
TPSA167.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1150334
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid (CID 2903017) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid is COc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is NKPASRGXNYLCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5S.C2H2O4/c1-27-18-7-2-14(12-17(18)19)13-20-8-10-21(11-9-20)28(25,26)16-5-3-15(4-6-16)22(23)24;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 560.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2903017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).