1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C19H22N2O5S2 — CID 38976759

IUPAC1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC
InChIInChI=1S/C19H22N2O5S2/c1-25-17-7-5-14(11-18(17)26-2)16(22)13-27-19-8-6-15(12-20-19)28(23,24)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyMKQHVMCLGOYIIB-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.86
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 38976759) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID38976759
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC
InChIInChI=1S/C19H22N2O5S2/c1-25-17-7-5-14(11-18(17)26-2)16(22)13-27-19-8-6-15(12-20-19)28(23,24)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyMKQHVMCLGOYIIB-UHFFFAOYSA-N
XLogP2.86
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
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
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969662
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-1-naphthalen-2-ylethanone
CID 38974013
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 38976759) is 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is MKQHVMCLGOYIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-25-17-7-5-14(11-18(17)26-2)16(22)13-27-19-8-6-15(12-20-19)28(23,24)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 38976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).