2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde

C18H25NO3S — CID 134833091

IUPAC2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2CC=O)cc1
InChIInChI=1S/C18H25NO3S/c1-15-5-7-17(8-6-15)23(21,22)19-14-18(10-3-2-4-11-18)13-16(19)9-12-20/h5-8,12,16H,2-4,9-11,13-14H2,1H3
InChIKeyAXGXHPMTAUSRSJ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.30
Rot. Bonds4

About 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde

2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde (PubChem CID 134833091) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde
PubChem CID134833091
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2CC=O)cc1
InChIInChI=1S/C18H25NO3S/c1-15-5-7-17(8-6-15)23(21,22)19-14-18(10-3-2-4-11-18)13-16(19)9-12-20/h5-8,12,16H,2-4,9-11,13-14H2,1H3
InChIKeyAXGXHPMTAUSRSJ-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
CID 10757857
N-cyclohexyl-4-formyl-N-methylbenzenesulfonamide
CID 155923733
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
4-methyl-N-[(2R,3R)-2-methyl-1-oxo-5-phenylpentan-3-yl]benzenesulfonamide
CID 57332572
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde (CID 134833091) is 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2CC=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde?
The InChIKey is AXGXHPMTAUSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-15-5-7-17(8-6-15)23(21,22)19-14-18(10-3-2-4-11-18)13-16(19)9-12-20/h5-8,12,16H,2-4,9-11,13-14H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde?
2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde has a molecular weight of 335.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde is sourced from PubChem (CID 134833091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).