4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine

C22H24FN3O2S — CID 58324651

IUPAC4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(F)CC4)C3)cc2)cc1
InChIInChI=1S/C22H24FN3O2S/c1-24-20-6-2-17(3-7-20)18-4-8-22(9-5-18)29(27,28)26-15-12-21(16-26)25-13-10-19(23)11-14-25/h2-9,19,21H,10-16H2
InChIKeyQRXYSOITZMAGAI-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.10
Rot. Bonds4

About 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine

4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine (PubChem CID 58324651) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine
PubChem CID58324651
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(F)CC4)C3)cc2)cc1
InChIInChI=1S/C22H24FN3O2S/c1-24-20-6-2-17(3-7-20)18-4-8-22(9-5-18)29(27,28)26-15-12-21(16-26)25-13-10-19(23)11-14-25/h2-9,19,21H,10-16H2
InChIKeyQRXYSOITZMAGAI-UHFFFAOYSA-N
XLogP4.10
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 123887720
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
3-fluoro-1-(4-iodophenyl)sulfonylpyrrolidine
CID 67222791
(3S)-3-fluoro-1-(4-iodophenyl)sulfonylpyrrolidine
CID 58293231
3-[1-[4-(4-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121160139
4-[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]morpholine
CID 129398340
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
1-[1-(1-methylpyrrol-3-yl)sulfonylpyrrolidin-3-yl]piperidin-4-amine
CID 80553277
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 63174821
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine?
The IUPAC name of 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine (CID 58324651) is 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine.
What is the SMILES notation for 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine?
The canonical SMILES for 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine is [C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(F)CC4)C3)cc2)cc1.
What is the InChIKey of 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine?
The InChIKey is QRXYSOITZMAGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-24-20-6-2-17(3-7-20)18-4-8-22(9-5-18)29(27,28)26-15-12-21(16-26)25-13-10-19(23)11-14-25/h2-9,19,21H,10-16H2.
What are the key properties of 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine?
4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine has a molecular weight of 413.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine is sourced from PubChem (CID 58324651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).