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

C18H20N4O5S — CID 2834849

IUPACN-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H20N4O5S/c1-14(23)19-15-2-8-18(9-3-15)28(26,27)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)
InChIKeyFOFJKKJTKSMXQU-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.06
Rot. Bonds5

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

N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 2834849) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID2834849
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC NameN-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H20N4O5S/c1-14(23)19-15-2-8-18(9-3-15)28(26,27)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)
InChIKeyFOFJKKJTKSMXQU-UHFFFAOYSA-N
XLogP2.06
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 2834849) is N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is FOFJKKJTKSMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-14(23)19-15-2-8-18(9-3-15)28(26,27)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-13H2,1H3,(H,19,23).
What are the key properties of N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 404.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2834849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).