7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde

C14H17NO3S — CID 74078527

IUPAC7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C3CCC2C(C=O)C3)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-5-13(6-3-10)19(17,18)15-12-4-7-14(15)11(8-12)9-16/h2-3,5-6,9,11-12,14H,4,7-8H2,1H3
InChIKeyJCBFZIMXHTYNFU-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.74
Rot. Bonds3

About 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde

7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 74078527) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID74078527
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C3CCC2C(C=O)C3)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-5-13(6-3-10)19(17,18)15-12-4-7-14(15)11(8-12)9-16/h2-3,5-6,9,11-12,14H,4,7-8H2,1H3
InChIKeyJCBFZIMXHTYNFU-UHFFFAOYSA-N
XLogP1.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-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

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387
(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
CID 11771281
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 23731210
3-[5-Methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
CID 25016900
7-(4-Methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521762
(5S)-5-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71659854
(3R,4R)-3-(cyclopenten-1-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
CID 71764115
Methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 74078880

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde (CID 74078527) is 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2C3CCC2C(C=O)C3)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is JCBFZIMXHTYNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-2-5-13(6-3-10)19(17,18)15-12-4-7-14(15)11(8-12)9-16/h2-3,5-6,9,11-12,14H,4,7-8H2,1H3.
What are the key properties of 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde?
7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 279.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 74078527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).