1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid

C21H25N3O10S — CID 90483389

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O6S.C2H2O4/c1-27-17-8-5-6-15(19(17)28-2)14-20-10-12-21(13-11-20)29(25,26)18-9-4-3-7-16(18)22(23)24;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUUKWUMXAAMJSPH-UHFFFAOYSA-N
MW511.51 g/mol
LogP1.27
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid

1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 90483389) has the molecular formula C21H25N3O10S and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
PubChem CID90483389
Molecular FormulaC21H25N3O10S
Molecular Weight511.51 g/mol
Exact Mass511.13
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O6S.C2H2O4/c1-27-17-8-5-6-15(19(17)28-2)14-20-10-12-21(13-11-20)29(25,26)18-9-4-3-7-16(18)22(23)24;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUUKWUMXAAMJSPH-UHFFFAOYSA-N
XLogP1.27
TPSA176.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367999

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid (CID 90483389) is 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid is COc1cccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is UUKWUMXAAMJSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S.C2H2O4/c1-27-17-8-5-6-15(19(17)28-2)14-20-10-12-21(13-11-20)29(25,26)18-9-4-3-7-16(18)22(23)24;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 511.51 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90483389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).