1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

C23H23N3O8S — CID 2901433

IUPAC1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C21H21N3O4S.C2H2O4/c25-24(26)20-7-3-4-17(14-20)16-22-10-12-23(13-11-22)29(27,28)21-9-8-18-5-1-2-6-19(18)15-21;3-1(4)2(5)6/h1-9,14-15H,10-13,16H2;(H,3,4)(H,5,6)
InChIKeySJBXCWPFGQFWCO-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.41
Rot. Bonds5

About 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (PubChem CID 2901433) has the molecular formula C23H23N3O8S and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
PubChem CID2901433
Molecular FormulaC23H23N3O8S
Molecular Weight501.52 g/mol
Exact Mass501.12
IUPAC Name1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C21H21N3O4S.C2H2O4/c25-24(26)20-7-3-4-17(14-20)16-22-10-12-23(13-11-22)29(27,28)21-9-8-18-5-1-2-6-19(18)15-21;3-1(4)2(5)6/h1-9,14-15H,10-13,16H2;(H,3,4)(H,5,6)
InChIKeySJBXCWPFGQFWCO-UHFFFAOYSA-N
XLogP2.41
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-naphthalen-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 17023784
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
CID 90481345
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (CID 2901433) is 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The InChIKey is SJBXCWPFGQFWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S.C2H2O4/c25-24(26)20-7-3-4-17(14-20)16-22-10-12-23(13-11-22)29(27,28)21-9-8-18-5-1-2-6-19(18)15-21;3-1(4)2(5)6/h1-9,14-15H,10-13,16H2;(H,3,4)(H,5,6).
What are the key properties of 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid has a molecular weight of 501.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2901433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).