1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C20H24N2O4S2 — CID 38969543

IUPAC1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCCOc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-2-26-17-8-6-16(7-9-17)19(23)15-27-20-11-10-18(14-21-20)28(24,25)22-12-4-3-5-13-22/h6-11,14H,2-5,12-13,15H2,1H3
InChIKeyOLAQOXCAJFCOMT-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.63
Rot. Bonds8

About 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 38969543) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID38969543
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCCOc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-2-26-17-8-6-16(7-9-17)19(23)15-27-20-11-10-18(14-21-20)28(24,25)22-12-4-3-5-13-22/h6-11,14H,2-5,12-13,15H2,1H3
InChIKeyOLAQOXCAJFCOMT-UHFFFAOYSA-N
XLogP3.63
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976759
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 38969413
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
N-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969662
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
2-ethoxy-5-piperidin-1-ylsulfonylpyridine
CID 5268013
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 38969543) is 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is CCOc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is OLAQOXCAJFCOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-2-26-17-8-6-16(7-9-17)19(23)15-27-20-11-10-18(14-21-20)28(24,25)22-12-4-3-5-13-22/h6-11,14H,2-5,12-13,15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 420.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 38969543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).