2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde

C18H19NO5S — CID 86295502

IUPAC2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c20-12-16-17(21)9-4-10-18(16)24-13-14-6-5-11-19(14)25(22,23)15-7-2-1-3-8-15/h1-4,7-10,12,14,21H,5-6,11,13H2/t14-/m0/s1
InChIKeyNYDZWFBXOVCAIM-AWEZNQCLSA-N
MW361.42 g/mol
LogP2.44
Rot. Bonds6

About 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde

2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 86295502) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
PubChem CID86295502
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c20-12-16-17(21)9-4-10-18(16)24-13-14-6-5-11-19(14)25(22,23)15-7-2-1-3-8-15/h1-4,7-10,12,14,21H,5-6,11,13H2/t14-/m0/s1
InChIKeyNYDZWFBXOVCAIM-AWEZNQCLSA-N
XLogP2.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
1-(benzenesulfonyl)-2-(iodomethyl)piperidine
CID 71381040
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-cycloheptylacetamide
CID 42065160
ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
CID 145045372
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-cyclopentyloxamide
CID 18574773
2-[[1-(3-formylphenyl)-5-oxopyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146464642
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde?
The IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde (CID 86295502) is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde?
The canonical SMILES for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde is O=Cc1c(O)cccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde?
The InChIKey is NYDZWFBXOVCAIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-12-16-17(21)9-4-10-18(16)24-13-14-6-5-11-19(14)25(22,23)15-7-2-1-3-8-15/h1-4,7-10,12,14,21H,5-6,11,13H2/t14-/m0/s1.
What are the key properties of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde?
2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde has a molecular weight of 361.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde is sourced from PubChem (CID 86295502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).