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

C20H23N3O9S — CID 2901744

IUPAC1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O5S.C2H2O4/c1-26-17-8-4-2-6-15(17)14-19-10-12-20(13-11-19)27(24,25)18-9-5-3-7-16(18)21(22)23;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyKZSLCOBZGUGNIB-UHFFFAOYSA-N
MW481.48 g/mol
LogP1.27
Rot. Bonds6

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

1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 2901744) has the molecular formula C20H23N3O9S and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
PubChem CID2901744
Molecular FormulaC20H23N3O9S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O5S.C2H2O4/c1-26-17-8-4-2-6-15(17)14-19-10-12-20(13-11-19)27(24,25)18-9-5-3-7-16(18)21(22)23;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyKZSLCOBZGUGNIB-UHFFFAOYSA-N
XLogP1.27
TPSA167.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.27
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-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
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-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
1-(4-methoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1122437
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid (CID 2901744) is 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid is COc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is KZSLCOBZGUGNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S.C2H2O4/c1-26-17-8-4-2-6-15(17)14-19-10-12-20(13-11-19)27(24,25)18-9-5-3-7-16(18)21(22)23;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid?
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 481.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2901744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).