N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide

C19H20N4O6S — CID 1341982

IUPACN-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H20N4O6S/c1-14(24)20-16-5-7-18(8-6-16)30(28,29)22-11-9-21(10-12-22)19(25)15-3-2-4-17(13-15)23(26)27/h2-8,13H,9-12H2,1H3,(H,20,24)
InChIKeyIFSXGAUJHXJNOF-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.70
Rot. Bonds5

About N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 1341982) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID1341982
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC NameN-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H20N4O6S/c1-14(24)20-16-5-7-18(8-6-16)30(28,29)22-11-9-21(10-12-22)19(25)15-3-2-4-17(13-15)23(26)27/h2-8,13H,9-12H2,1H3,(H,20,24)
InChIKeyIFSXGAUJHXJNOF-UHFFFAOYSA-N
XLogP1.70
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 1341982) is N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is IFSXGAUJHXJNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-14(24)20-16-5-7-18(8-6-16)30(28,29)22-11-9-21(10-12-22)19(25)15-3-2-4-17(13-15)23(26)27/h2-8,13H,9-12H2,1H3,(H,20,24).
What are the key properties of N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 432.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 1341982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).