5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde

C21H22ClNO4S — CID 170107956

IUPAC5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)OC(C=O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C21H22ClNO4S/c1-28(25,26)17-5-2-15(3-6-17)13-23-10-8-21(9-11-23)19-12-16(22)4-7-18(19)20(14-24)27-21/h2-7,12,14,20H,8-11,13H2,1H3
InChIKeyYJYKRIIWZMNLJV-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.51
Rot. Bonds4

About 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde

5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde (PubChem CID 170107956) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
PubChem CID170107956
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)OC(C=O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C21H22ClNO4S/c1-28(25,26)17-5-2-15(3-6-17)13-23-10-8-21(9-11-23)19-12-16(22)4-7-18(19)20(14-24)27-21/h2-7,12,14,20H,8-11,13H2,1H3
InChIKeyYJYKRIIWZMNLJV-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde 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

5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170113226
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 170107957
1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138205
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
5-chloro-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137889
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
3,3-dimethyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 120781709
1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]
CID 58172220
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138287
5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138385
[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol
CID 173262656

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
The IUPAC name of 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde (CID 170107956) is 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde.
What is the SMILES notation for 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
The canonical SMILES for 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde is CS(=O)(=O)c1ccc(CN2CCC3(CC2)OC(C=O)c2ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
The InChIKey is YJYKRIIWZMNLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-28(25,26)17-5-2-15(3-6-17)13-23-10-8-21(9-11-23)19-12-16(22)4-7-18(19)20(14-24)27-21/h2-7,12,14,20H,8-11,13H2,1H3.
What are the key properties of 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde has a molecular weight of 419.93 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde is sourced from PubChem (CID 170107956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).