1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide

C20H23FN4O5S — CID 41262550

IUPAC1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN4O5S/c21-16-1-7-19(8-2-16)31(29,30)24-13-9-15(10-14-24)20(26)23-12-11-22-17-3-5-18(6-4-17)25(27)28/h1-8,15,22H,9-14H2,(H,23,26)
InChIKeySVYMUHXPHZBJRO-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.36
Rot. Bonds8

About 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide (PubChem CID 41262550) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
PubChem CID41262550
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN4O5S/c21-16-1-7-19(8-2-16)31(29,30)24-13-9-15(10-14-24)20(26)23-12-11-22-17-3-5-18(6-4-17)25(27)28/h1-8,15,22H,9-14H2,(H,23,26)
InChIKeySVYMUHXPHZBJRO-UHFFFAOYSA-N
XLogP2.36
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(4-nitroanilino)ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 32562189
N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713007
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652408
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
N-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 78781141
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 56558633
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide (CID 41262550) is 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide?
The InChIKey is SVYMUHXPHZBJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c21-16-1-7-19(8-2-16)31(29,30)24-13-9-15(10-14-24)20(26)23-12-11-22-17-3-5-18(6-4-17)25(27)28/h1-8,15,22H,9-14H2,(H,23,26).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 41262550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).