S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate

C17H16N2O6S2 — CID 15602704

IUPACS-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C17H16N2O6S2/c1-11(20)26-10-14(21)12-2-5-17(18-9-12)19-27(22,23)13-3-4-15-16(8-13)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,19)
InChIKeyIUKCGKDQBUASFM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.12
Rot. Bonds6

About S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 15602704) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID15602704
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC NameS-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C17H16N2O6S2/c1-11(20)26-10-14(21)12-2-5-17(18-9-12)19-27(22,23)13-3-4-15-16(8-13)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,19)
InChIKeyIUKCGKDQBUASFM-UHFFFAOYSA-N
XLogP2.12
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate with MolForge

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Related Compounds

N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 89373431
S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896373
S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896377
N-[5-(propylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113023518
S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 161275390
S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 87814433
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
N-[6-(butan-2-ylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113009808
N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113009544
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 15602704) is S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is IUKCGKDQBUASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-11(20)26-10-14(21)12-2-5-17(18-9-12)19-27(22,23)13-3-4-15-16(8-13)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,19).
What are the key properties of S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 408.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 15602704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).