2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

C21H26N2O3S2 — CID 38969413

IUPAC2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-11-16(2)21(17(3)12-15)19(24)14-27-20-8-7-18(13-22-20)28(25,26)23-9-5-4-6-10-23/h7-8,11-13H,4-6,9-10,14H2,1-3H3
InChIKeyCLRCVDNCQFMZDJ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.16
Rot. Bonds6

About 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 38969413) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID38969413
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-11-16(2)21(17(3)12-15)19(24)14-27-20-8-7-18(13-22-20)28(25,26)23-9-5-4-6-10-23/h7-8,11-13H,4-6,9-10,14H2,1-3H3
InChIKeyCLRCVDNCQFMZDJ-UHFFFAOYSA-N
XLogP4.16
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969662
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7594047
1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976759
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969543
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7593941
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 32549977
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648

Frequently Asked Questions

What is the IUPAC name of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (CID 38969413) is 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)c1.
What is the InChIKey of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is CLRCVDNCQFMZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15-11-16(2)21(17(3)12-15)19(24)14-27-20-8-7-18(13-22-20)28(25,26)23-9-5-4-6-10-23/h7-8,11-13H,4-6,9-10,14H2,1-3H3.
What are the key properties of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 418.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 38969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).