1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C18H20N2O4S2 — CID 38976708

IUPAC1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCOc1ccccc1C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C18H20N2O4S2/c1-24-17-7-3-2-6-15(17)16(21)13-25-18-9-8-14(12-19-18)26(22,23)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyVATYFIVLYDXBHH-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.85
Rot. Bonds7

About 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 38976708) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID38976708
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCOc1ccccc1C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C18H20N2O4S2/c1-24-17-7-3-2-6-15(17)16(21)13-25-18-9-8-14(12-19-18)26(22,23)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyVATYFIVLYDXBHH-UHFFFAOYSA-N
XLogP2.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.85
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
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
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969543
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 38969413
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 32549977
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
N-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366
(2S)-N-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7779790
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
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 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 38976708) is 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is COc1ccccc1C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is VATYFIVLYDXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-24-17-7-3-2-6-15(17)16(21)13-25-18-9-8-14(12-19-18)26(22,23)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11,13H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 392.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 38976708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).