N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

C21H24N4O9S — CID 2901905

IUPACN-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N4O5S.C2H2O4/c1-15(24)20-17-5-7-19(8-6-17)29(27,28)22-11-9-21(10-12-22)14-16-3-2-4-18(13-16)23(25)26;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3,(H,20,24);(H,3,4)(H,5,6)
InChIKeyGOJUWIHSYRYBIR-UHFFFAOYSA-N
MW508.51 g/mol
LogP1.22
Rot. Bonds6

About N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (PubChem CID 2901905) has the molecular formula C21H24N4O9S and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
PubChem CID2901905
Molecular FormulaC21H24N4O9S
Molecular Weight508.51 g/mol
Exact Mass508.13
IUPAC NameN-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N4O5S.C2H2O4/c1-15(24)20-17-5-7-19(8-6-17)29(27,28)22-11-9-21(10-12-22)14-16-3-2-4-18(13-16)23(25)26;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3,(H,20,24);(H,3,4)(H,5,6)
InChIKeyGOJUWIHSYRYBIR-UHFFFAOYSA-N
XLogP1.22
TPSA187.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 51.22
H-Bond Donors ≤ 53
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'}

Analyze N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;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

N-(4-{[4-(2-nitrobenzyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 1339985
1-(1-Benzyl-piperidin-4-yl)-4-(4-nitro-benzenesulfonyl)-piperazine
CID 2900117
{4-[Hydroxycarbamoylmethyl-(4-nitro-benzyl)-sulfamoyl]-phenyl}-carbamic acid tert-butyl ester
CID 10552732
2-[(4-Acetylamino-benzenesulfonyl)-(4-nitro-benzyl)-amino]-N-hydroxy-acetamide
CID 11796481
2-Piperidin-1-yl-N-[3-(toluene-4-sulfonylamino)-phenyl]-acetamide
CID 11834457
2-[(4-Acetylamino-benzenesulfonyl)-(2-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44312392
N-(4-{[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 2834849
N-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-2-(4-nitrophenyl)acetamide
CID 2971111
{4-[(1-Hydroxycarbamoyl-ethyl)-(4-nitro-benzyl)-sulfamoyl]-phenyl}-carbamic acid tert-butyl ester
CID 44364638
N-[4-[(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl]acetamide
CID 145951449
2-[(4-Acetylamino-benzenesulfonyl)-(4-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44364619
N-(4-((4-(3-nitrobenzoyl)piperazin-1-yl)sulfonyl)phenyl)acetamide
CID 1341982

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The IUPAC name of N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (CID 2901905) is N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The canonical SMILES for N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The InChIKey is GOJUWIHSYRYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S.C2H2O4/c1-15(24)20-17-5-7-19(8-6-17)29(27,28)22-11-9-21(10-12-22)14-16-3-2-4-18(13-16)23(25)26;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3,(H,20,24);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid has a molecular weight of 508.51 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is sourced from PubChem (CID 2901905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).