(3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde

C18H20N2O3S — CID 91373091

IUPAC(3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde
SMILESCc1ccccc1[C@H]1CCN(S(=O)(=O)c2cccnc2)C[C@H]1C=O
InChIInChI=1S/C18H20N2O3S/c1-14-5-2-3-7-17(14)18-8-10-20(12-15(18)13-21)24(22,23)16-6-4-9-19-11-16/h2-7,9,11,13,15,18H,8,10,12H2,1H3/t15-,18-/m0/s1
InChIKeyFFVASEQWGOSTPA-YJBOKZPZSA-N
MW344.44 g/mol
LogP2.38
Rot. Bonds4

About (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde

(3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde (PubChem CID 91373091) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde
PubChem CID91373091
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde
SMILESCc1ccccc1[C@H]1CCN(S(=O)(=O)c2cccnc2)C[C@H]1C=O
InChIInChI=1S/C18H20N2O3S/c1-14-5-2-3-7-17(14)18-8-10-20(12-15(18)13-21)24(22,23)16-6-4-9-19-11-16/h2-7,9,11,13,15,18H,8,10,12H2,1H3/t15-,18-/m0/s1
InChIKeyFFVASEQWGOSTPA-YJBOKZPZSA-N
XLogP2.38
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]sulfonylpyridine
CID 143257621
(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119962668
4-methyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)pyrimidine
CID 110103731
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070
3-[4-(bromomethyl)piperidin-1-yl]sulfonylpyridine
CID 80668698
1-pyridin-3-ylsulfonylpiperidin-3-amine;dihydrochloride
CID 165437566
3-methyl-6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629708
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
N'-(2-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521058
2-methyl-3-[(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 97416502
3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
CID 24706355

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde?
The IUPAC name of (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde (CID 91373091) is (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde.
What is the SMILES notation for (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde?
The canonical SMILES for (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde is Cc1ccccc1[C@H]1CCN(S(=O)(=O)c2cccnc2)C[C@H]1C=O.
What is the InChIKey of (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde?
The InChIKey is FFVASEQWGOSTPA-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-14-5-2-3-7-17(14)18-8-10-20(12-15(18)13-21)24(22,23)16-6-4-9-19-11-16/h2-7,9,11,13,15,18H,8,10,12H2,1H3/t15-,18-/m0/s1.
What are the key properties of (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde?
(3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde has a molecular weight of 344.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carbaldehyde is sourced from PubChem (CID 91373091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).