(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C18H17FN2O6S — CID 8764577

IUPAC(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN2O6S/c19-14-1-7-17(8-2-14)28(25,26)20-11-9-13(10-12-20)18(22)27-16-5-3-15(4-6-16)21(23)24/h1-8,13H,9-12H2
InChIKeyAYEFBCCNHNQVCD-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.74
Rot. Bonds5

About (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 8764577) has the molecular formula C18H17FN2O6S and a molecular weight of 408.41 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID8764577
Molecular FormulaC18H17FN2O6S
Molecular Weight408.41 g/mol
Exact Mass408.08
IUPAC Name(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN2O6S/c19-14-1-7-17(8-2-14)28(25,26)20-11-9-13(10-12-20)18(22)27-16-5-3-15(4-6-16)21(23)24/h1-8,13H,9-12H2
InChIKeyAYEFBCCNHNQVCD-UHFFFAOYSA-N
XLogP2.74
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
CID 41262550
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
(4-fluorophenyl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 18288018
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 4233915
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 8764577) is (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is AYEFBCCNHNQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O6S/c19-14-1-7-17(8-2-14)28(25,26)20-11-9-13(10-12-20)18(22)27-16-5-3-15(4-6-16)21(23)24/h1-8,13H,9-12H2.
What are the key properties of (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 8764577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).