1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine

C21H34N2O2S — CID 50847994

IUPAC1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
SMILESCc1ccc(CS(=O)(=O)N2CCC(CN3CCCC(C)C3)CC2)cc1C
InChIInChI=1S/C21H34N2O2S/c1-17-5-4-10-22(14-17)15-20-8-11-23(12-9-20)26(24,25)16-21-7-6-18(2)19(3)13-21/h6-7,13,17,20H,4-5,8-12,14-16H2,1-3H3
InChIKeyFDEPTFUHJHGLNT-UHFFFAOYSA-N
MW378.58 g/mol
LogP3.58
Rot. Bonds5

About 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine

1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine (PubChem CID 50847994) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
PubChem CID50847994
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
SMILESCc1ccc(CS(=O)(=O)N2CCC(CN3CCCC(C)C3)CC2)cc1C
InChIInChI=1S/C21H34N2O2S/c1-17-5-4-10-22(14-17)15-20-8-11-23(12-9-20)26(24,25)16-21-7-6-18(2)19(3)13-21/h6-7,13,17,20H,4-5,8-12,14-16H2,1-3H3
InChIKeyFDEPTFUHJHGLNT-UHFFFAOYSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The IUPAC name of 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine (CID 50847994) is 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The canonical SMILES for 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine is Cc1ccc(CS(=O)(=O)N2CCC(CN3CCCC(C)C3)CC2)cc1C.
What is the InChIKey of 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The InChIKey is FDEPTFUHJHGLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-17-5-4-10-22(14-17)15-20-8-11-23(12-9-20)26(24,25)16-21-7-6-18(2)19(3)13-21/h6-7,13,17,20H,4-5,8-12,14-16H2,1-3H3.
What are the key properties of 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine has a molecular weight of 378.58 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3,4-dimethylphenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 50847994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).