N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide

C20H23N5O6S — CID 2883755

IUPACN-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
SMILESO=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H23N5O6S/c26-19(20(27)22-16-4-2-1-3-5-16)21-10-11-23-12-14-24(15-13-23)32(30,31)18-8-6-17(7-9-18)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27)
InChIKeyMLSBBHDYKONDJD-UHFFFAOYSA-N
MW461.50 g/mol
LogP0.66
Rot. Bonds7

About N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide

N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide (PubChem CID 2883755) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide.

Molecular Properties

Compound NameN-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
PubChem CID2883755
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC NameN-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
SMILESO=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H23N5O6S/c26-19(20(27)22-16-4-2-1-3-5-16)21-10-11-23-12-14-24(15-13-23)32(30,31)18-8-6-17(7-9-18)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27)
InChIKeyMLSBBHDYKONDJD-UHFFFAOYSA-N
XLogP0.66
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 50.66
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide?
The IUPAC name of N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide (CID 2883755) is N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide.
What is the SMILES notation for N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide?
The canonical SMILES for N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide is O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1.
What is the InChIKey of N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide?
The InChIKey is MLSBBHDYKONDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S/c26-19(20(27)22-16-4-2-1-3-5-16)21-10-11-23-12-14-24(15-13-23)32(30,31)18-8-6-17(7-9-18)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27).
What are the key properties of N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide?
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide has a molecular weight of 461.50 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide is sourced from PubChem (CID 2883755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).