3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde

C22H25FN2O4S — CID 163230266

IUPAC3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
SMILESO=Cc1cc(S(=O)(=O)N2CCC(c3ccc(N4CCCC4)cc3)CC2)cc(F)c1O
InChIInChI=1S/C22H25FN2O4S/c23-21-14-20(13-18(15-26)22(21)27)30(28,29)25-11-7-17(8-12-25)16-3-5-19(6-4-16)24-9-1-2-10-24/h3-6,13-15,17,27H,1-2,7-12H2
InChIKeyHRYGGUBGHKMQQN-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.51
Rot. Bonds5

About 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde (PubChem CID 163230266) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
PubChem CID163230266
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
SMILESO=Cc1cc(S(=O)(=O)N2CCC(c3ccc(N4CCCC4)cc3)CC2)cc(F)c1O
InChIInChI=1S/C22H25FN2O4S/c23-21-14-20(13-18(15-26)22(21)27)30(28,29)25-11-7-17(8-12-25)16-3-5-19(6-4-16)24-9-1-2-10-24/h3-6,13-15,17,27H,1-2,7-12H2
InChIKeyHRYGGUBGHKMQQN-UHFFFAOYSA-N
XLogP3.51
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
1-(4-chlorophenyl)-4-(4-cyclohexylphenyl)sulfonylpiperazine
CID 1178572
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917517
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
CID 170688087
[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid
CID 58343660
3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde
CID 163230167
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde (CID 163230266) is 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde is O=Cc1cc(S(=O)(=O)N2CCC(c3ccc(N4CCCC4)cc3)CC2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde?
The InChIKey is HRYGGUBGHKMQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c23-21-14-20(13-18(15-26)22(21)27)30(28,29)25-11-7-17(8-12-25)16-3-5-19(6-4-16)24-9-1-2-10-24/h3-6,13-15,17,27H,1-2,7-12H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde?
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde has a molecular weight of 432.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde is sourced from PubChem (CID 163230266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).