2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine

C23H27N3O2S — CID 102541906

IUPAC2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2c2ccc(-n3c(C)ccc3C)nc2)cc1
InChIInChI=1S/C23H27N3O2S/c1-17-7-12-21(13-8-17)29(27,28)25-15-5-4-6-22(25)20-11-14-23(24-16-20)26-18(2)9-10-19(26)3/h7-14,16,22H,4-6,15H2,1-3H3
InChIKeyAKIGENMDFOHAPV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.71
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine

2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine (PubChem CID 102541906) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
PubChem CID102541906
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2c2ccc(-n3c(C)ccc3C)nc2)cc1
InChIInChI=1S/C23H27N3O2S/c1-17-7-12-21(13-8-17)29(27,28)25-15-5-4-6-22(25)20-11-14-23(24-16-20)26-18(2)9-10-19(26)3/h7-14,16,22H,4-6,15H2,1-3H3
InChIKeyAKIGENMDFOHAPV-UHFFFAOYSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084
N-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridin-2-amine
CID 102539737
N-cyclobutyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridin-2-amine
CID 102540406
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
2-ethylsulfanyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102542078
N-ethyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridin-2-amine
CID 102540039
2-methyl-4-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
CID 102543313
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 6925728
2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-6-pyrrolidin-1-ylpyridine
CID 102543030
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923
4-[4-methyl-5-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]morpholine
CID 124500065

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine (CID 102541906) is 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine is Cc1ccc(S(=O)(=O)N2CCCCC2c2ccc(-n3c(C)ccc3C)nc2)cc1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine?
The InChIKey is AKIGENMDFOHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-17-7-12-21(13-8-17)29(27,28)25-15-5-4-6-22(25)20-11-14-23(24-16-20)26-18(2)9-10-19(26)3/h7-14,16,22H,4-6,15H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine?
2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine has a molecular weight of 409.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine is sourced from PubChem (CID 102541906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).