1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine

C18H28N2O2S — CID 91910162

IUPAC1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
SMILESCc1ccc(CS(=O)(=O)N2CCC(C3CCNC3)CC2)cc1C
InChIInChI=1S/C18H28N2O2S/c1-14-3-4-16(11-15(14)2)13-23(21,22)20-9-6-17(7-10-20)18-5-8-19-12-18/h3-4,11,17-19H,5-10,12-13H2,1-2H3
InChIKeyQMYJQNMVPOACDZ-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.45
Rot. Bonds4

About 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine

1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine (PubChem CID 91910162) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
PubChem CID91910162
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
SMILESCc1ccc(CS(=O)(=O)N2CCC(C3CCNC3)CC2)cc1C
InChIInChI=1S/C18H28N2O2S/c1-14-3-4-16(11-15(14)2)13-23(21,22)20-9-6-17(7-10-20)18-5-8-19-12-18/h3-4,11,17-19H,5-10,12-13H2,1-2H3
InChIKeyQMYJQNMVPOACDZ-UHFFFAOYSA-N
XLogP2.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide
CID 59547791
1-naphthalen-2-yl-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 76335729
N-(1,2,3,4-Tetrahydro-isoquinolin-7-ylmethyl)-methanesulfonamide
CID 10586141
US10233152, Example 128
CID 129279609
1-(2-methylphenyl)-N-[3-(piperidin-1-yl)propyl]methanesulfonamide
CID 17611687
1-(2-methylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]methanesulfonamide
CID 17645152
1-[(2-Fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
CID 91910161
1-[(4-Fluorophenyl)methanesulfonyl]-4-(pyrrolidin-3-YL)piperidine
CID 91910163
1-[(3-fluorobenzyl)sulfonyl]-4-tetrahydro-1H-pyrrol-3-ylpiperidine
CID 91910164
N-((1-isopropylpiperidin-4-yl)methyl)-2-phenylethanesulfonamide
CID 16887553
N-((1-isopropylpiperidin-4-yl)methyl)-1-(p-tolyl)methanesulfonamide
CID 16887584
1-[(3,4-Dimethylphenyl)methanesulfonyl]-4-[(3-methylpiperidin-1-YL)methyl]piperidine
CID 50847994

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
The IUPAC name of 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine (CID 91910162) is 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine is Cc1ccc(CS(=O)(=O)N2CCC(C3CCNC3)CC2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
The InChIKey is QMYJQNMVPOACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-3-4-16(11-15(14)2)13-23(21,22)20-9-6-17(7-10-20)18-5-8-19-12-18/h3-4,11,17-19H,5-10,12-13H2,1-2H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine has a molecular weight of 336.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine is sourced from PubChem (CID 91910162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).