(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde

C14H17NO3S — CID 135009638

IUPAC(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]3C[C@@]32C=O)cc1
InChIInChI=1S/C14H17NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-8-2-3-12-9-14(12,15)10-16/h4-7,10,12H,2-3,8-9H2,1H3/t12-,14-/m1/s1
InChIKeyNNUAGCIFORVMKN-TZMCWYRMSA-N
MW279.36 g/mol
LogP1.74
Rot. Bonds3

About (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde

(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde (PubChem CID 135009638) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
PubChem CID135009638
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]3C[C@@]32C=O)cc1
InChIInChI=1S/C14H17NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-8-2-3-12-9-14(12,15)10-16/h4-7,10,12H,2-3,8-9H2,1H3/t12-,14-/m1/s1
InChIKeyNNUAGCIFORVMKN-TZMCWYRMSA-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'}

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Related Compounds

1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde?
The IUPAC name of (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde (CID 135009638) is (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde.
What is the SMILES notation for (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde?
The canonical SMILES for (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde is Cc1ccc(S(=O)(=O)N2CCC[C@@H]3C[C@@]32C=O)cc1.
What is the InChIKey of (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde?
The InChIKey is NNUAGCIFORVMKN-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-8-2-3-12-9-14(12,15)10-16/h4-7,10,12H,2-3,8-9H2,1H3/t12-,14-/m1/s1.
What are the key properties of (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde?
(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-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 (1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde is sourced from PubChem (CID 135009638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).