1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine

C18H24N2O2S — CID 2359920

IUPAC1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1c(C)ccc1C
InChIInChI=1S/C18H24N2O2S/c1-14-7-10-17(23(21,22)19-11-5-4-6-12-19)13-18(14)20-15(2)8-9-16(20)3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyRJYNSULDOHGVIN-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.58
Rot. Bonds3

About 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine

1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine (PubChem CID 2359920) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine
PubChem CID2359920
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1c(C)ccc1C
InChIInChI=1S/C18H24N2O2S/c1-14-7-10-17(23(21,22)19-11-5-4-6-12-19)13-18(14)20-15(2)8-9-16(20)3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyRJYNSULDOHGVIN-UHFFFAOYSA-N
XLogP3.58
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
(2-methyl-4-piperidin-1-ylsulfonylphenyl)methanamine
CID 106919079
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine?
The IUPAC name of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine (CID 2359920) is 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine?
The canonical SMILES for 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1c(C)ccc1C.
What is the InChIKey of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine?
The InChIKey is RJYNSULDOHGVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-14-7-10-17(23(21,22)19-11-5-4-6-12-19)13-18(14)20-15(2)8-9-16(20)3/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine?
1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine has a molecular weight of 332.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methylphenyl]sulfonylpiperidine is sourced from PubChem (CID 2359920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).