4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde

C18H19NO5S — CID 131740001

IUPAC4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccc(C=O)cc3)C2)cc1
InChIInChI=1S/C18H19NO5S/c1-13-2-8-16(9-3-13)25(22,23)19-10-17(21)18(11-19)24-15-6-4-14(12-20)5-7-15/h2-9,12,17-18,21H,10-11H2,1H3/t17-,18-/m1/s1
InChIKeyJPSVBLHISPKHCC-QZTJIDSGSA-N
MW361.42 g/mol
LogP1.62
Rot. Bonds5

About 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde

4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde (PubChem CID 131740001) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde
PubChem CID131740001
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccc(C=O)cc3)C2)cc1
InChIInChI=1S/C18H19NO5S/c1-13-2-8-16(9-3-13)25(22,23)19-10-17(21)18(11-19)24-15-6-4-14(12-20)5-7-15/h2-9,12,17-18,21H,10-11H2,1H3/t17-,18-/m1/s1
InChIKeyJPSVBLHISPKHCC-QZTJIDSGSA-N
XLogP1.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 140560692
(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol
CID 154866673
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
CID 155923738
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
4-(3-hydroxypiperidin-1-yl)sulfonylbenzaldehyde
CID 146636211
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
4-(2-hydroxycyclopentyl)oxybenzaldehyde
CID 60886464
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde?
The IUPAC name of 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde (CID 131740001) is 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde.
What is the SMILES notation for 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde?
The canonical SMILES for 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde is Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccc(C=O)cc3)C2)cc1.
What is the InChIKey of 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde?
The InChIKey is JPSVBLHISPKHCC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13-2-8-16(9-3-13)25(22,23)19-10-17(21)18(11-19)24-15-6-4-14(12-20)5-7-15/h2-9,12,17-18,21H,10-11H2,1H3/t17-,18-/m1/s1.
What are the key properties of 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde?
4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde has a molecular weight of 361.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde is sourced from PubChem (CID 131740001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).