S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

C22H27N3O5S2 — CID 87814433

IUPACS-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCC3CCCCN3)cc2)nc1
InChIInChI=1S/C22H27N3O5S2/c1-16(26)31-15-21(27)17-5-10-22(24-14-17)25-32(28,29)20-8-6-19(7-9-20)30-13-11-18-4-2-3-12-23-18/h5-10,14,18,23H,2-4,11-13,15H2,1H3,(H,24,25)
InChIKeyQCMAKFLHYLOZKJ-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.26
Rot. Bonds10

About S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 87814433) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID87814433
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC NameS-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCC3CCCCN3)cc2)nc1
InChIInChI=1S/C22H27N3O5S2/c1-16(26)31-15-21(27)17-5-10-22(24-14-17)25-32(28,29)20-8-6-19(7-9-20)30-13-11-18-4-2-3-12-23-18/h5-10,14,18,23H,2-4,11-13,15H2,1H3,(H,24,25)
InChIKeyQCMAKFLHYLOZKJ-UHFFFAOYSA-N
XLogP3.26
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate with MolForge

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Related Compounds

1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896362
S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 15602704
S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896377
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
N-(5-acetyl-2-pyridinyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 69401317
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide
CID 131738517
S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896373
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
(4-fluorophenyl)-[4-(2-piperidin-2-ylethoxy)phenyl]methanone;hydrochloride
CID 70091402
N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
CID 131738515

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 87814433) is S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCC3CCCCN3)cc2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is QCMAKFLHYLOZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-16(26)31-15-21(27)17-5-10-22(24-14-17)25-32(28,29)20-8-6-19(7-9-20)30-13-11-18-4-2-3-12-23-18/h5-10,14,18,23H,2-4,11-13,15H2,1H3,(H,24,25).
What are the key properties of S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 477.61 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 87814433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).