2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde

C14H17NO3S — CID 101416824

IUPAC2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC3CC32CC=O)cc1
InChIInChI=1S/C14H17NO3S/c1-11-2-4-13(5-3-11)19(17,18)15-8-6-12-10-14(12,15)7-9-16/h2-5,9,12H,6-8,10H2,1H3
InChIKeyJQFFWQBAECQTRC-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.74
Rot. Bonds4

About 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde

2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde (PubChem CID 101416824) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde
PubChem CID101416824
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC3CC32CC=O)cc1
InChIInChI=1S/C14H17NO3S/c1-11-2-4-13(5-3-11)19(17,18)15-8-6-12-10-14(12,15)7-9-16/h2-5,9,12H,6-8,10H2,1H3
InChIKeyJQFFWQBAECQTRC-UHFFFAOYSA-N
XLogP1.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.74
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

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
4-(4-Pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
CID 155923731
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
2-[1-[3-(Trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde
CID 87528284
N-[(E)-4-cyclopropylbut-3-enyl]-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 11493507
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 23731210
3-[5-Methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
CID 25016900
3-Methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 46703874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde (CID 101416824) is 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2CCC3CC32CC=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde?
The InChIKey is JQFFWQBAECQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-2-4-13(5-3-11)19(17,18)15-8-6-12-10-14(12,15)7-9-16/h2-5,9,12H,6-8,10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde?
2-[2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde has a molecular weight of 279.36 g/mol, XLogP of 1.74, 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-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde is sourced from PubChem (CID 101416824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).