4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide

C15H16N4O5S2 — CID 24790957

IUPAC4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1
InChIInChI=1S/C15H16N4O5S2/c16-15(20)14-9-13(10-25-14)26(23,24)18-7-5-17(6-8-18)11-1-3-12(4-2-11)19(21)22/h1-4,9-10H,5-8H2,(H2,16,20)
InChIKeyDUOMVWQDIPEWDF-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.27
Rot. Bonds5

About 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide

4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (PubChem CID 24790957) has the molecular formula C15H16N4O5S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
PubChem CID24790957
Molecular FormulaC15H16N4O5S2
Molecular Weight396.45 g/mol
Exact Mass396.06
IUPAC Name4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1
InChIInChI=1S/C15H16N4O5S2/c16-15(20)14-9-13(10-25-14)26(23,24)18-7-5-17(6-8-18)11-1-3-12(4-2-11)19(21)22/h1-4,9-10H,5-8H2,(H2,16,20)
InChIKeyDUOMVWQDIPEWDF-UHFFFAOYSA-N
XLogP1.27
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
N-hydroxy-3-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 76694298
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 4108166
(E)-N-hydroxy-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10127245
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 30876470

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The IUPAC name of 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (CID 24790957) is 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.
What is the SMILES notation for 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The canonical SMILES for 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1.
What is the InChIKey of 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The InChIKey is DUOMVWQDIPEWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S2/c16-15(20)14-9-13(10-25-14)26(23,24)18-7-5-17(6-8-18)11-1-3-12(4-2-11)19(21)22/h1-4,9-10H,5-8H2,(H2,16,20).
What are the key properties of 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 24790957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).