[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

C17H24N2O3S — CID 166604975

IUPAC[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCC3)C2)cc1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)16-7-5-15(6-8-16)19-12-9-14(13-19)17(20)18-10-3-2-4-11-18/h5-8,14H,2-4,9-13H2,1H3
InChIKeyKLDKAKVDYYDDBS-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.93
Rot. Bonds3

About [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 166604975) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
PubChem CID166604975
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCC3)C2)cc1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)16-7-5-15(6-8-16)19-12-9-14(13-19)17(20)18-10-3-2-4-11-18/h5-8,14H,2-4,9-13H2,1H3
InChIKeyKLDKAKVDYYDDBS-UHFFFAOYSA-N
XLogP1.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
N-methyl-1-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 166604954
(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254242
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
CID 115538364
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (CID 166604975) is [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is CS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCC3)C2)cc1.
What is the InChIKey of [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is KLDKAKVDYYDDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(21,22)16-7-5-15(6-8-16)19-12-9-14(13-19)17(20)18-10-3-2-4-11-18/h5-8,14H,2-4,9-13H2,1H3.
What are the key properties of [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 336.46 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 166604975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).