S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C20H25N3O5S2 — CID 58896377

IUPACS-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OCCCN(C)C)c2)nc1
InChIInChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-8-9-20(21-13-16)22-30(26,27)18-7-4-6-17(12-18)28-11-5-10-23(2)3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,21,22)
InChIKeyAIDGWIUPOWDNEM-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.68
Rot. Bonds11

About S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896377) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896377
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameS-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OCCCN(C)C)c2)nc1
InChIInChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-8-9-20(21-13-16)22-30(26,27)18-7-4-6-17(12-18)28-11-5-10-23(2)3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,21,22)
InChIKeyAIDGWIUPOWDNEM-UHFFFAOYSA-N
XLogP2.68
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896362
S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896373
S-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 15602704
S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 87814433
N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide
CID 131738517
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
N-(5-acetyl-2-pyridinyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 69401317
3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 22948585
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
6-[(3-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 61319004
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896377) is S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OCCCN(C)C)c2)nc1.
What is the InChIKey of S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is AIDGWIUPOWDNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-8-9-20(21-13-16)22-30(26,27)18-7-4-6-17(12-18)28-11-5-10-23(2)3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,21,22).
What are the key properties of S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 451.57 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).