3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde

C23H25FN2O5S — CID 163230423

IUPAC3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC(S(=O)(=O)c3ccc(N4CCCC4)cc3)CC2)cc(F)c1O
InChIInChI=1S/C23H25FN2O5S/c24-21-14-16(13-17(15-27)22(21)28)23(29)26-11-7-20(8-12-26)32(30,31)19-5-3-18(4-6-19)25-9-1-2-10-25/h3-6,13-15,20,28H,1-2,7-12H2
InChIKeyBUVRWRWLAMPMBM-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.02
Rot. Bonds5

About 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde (PubChem CID 163230423) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
PubChem CID163230423
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC(S(=O)(=O)c3ccc(N4CCCC4)cc3)CC2)cc(F)c1O
InChIInChI=1S/C23H25FN2O5S/c24-21-14-16(13-17(15-27)22(21)28)23(29)26-11-7-20(8-12-26)32(30,31)19-5-3-18(4-6-19)25-9-1-2-10-25/h3-6,13-15,20,28H,1-2,7-12H2
InChIKeyBUVRWRWLAMPMBM-UHFFFAOYSA-N
XLogP3.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
CID 163230030
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
CID 170688087
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
(4-ethylsulfonylpiperidin-1-yl)-(3-pyrrolidin-1-ylphenyl)methanone
CID 136553816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde (CID 163230423) is 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde is O=Cc1cc(C(=O)N2CCC(S(=O)(=O)c3ccc(N4CCCC4)cc3)CC2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde?
The InChIKey is BUVRWRWLAMPMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c24-21-14-16(13-17(15-27)22(21)28)23(29)26-11-7-20(8-12-26)32(30,31)19-5-3-18(4-6-19)25-9-1-2-10-25/h3-6,13-15,20,28H,1-2,7-12H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde?
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde has a molecular weight of 460.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 163230423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).