S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

C19H23N3O4S2 — CID 58599375

IUPACS-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)N(CCN(C)C)c2ccncc2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-15(23)27-14-19(24)16-4-6-18(7-5-16)28(25,26)22(13-12-21(2)3)17-8-10-20-11-9-17/h4-11H,12-14H2,1-3H3
InChIKeyLJEJKGAXYHNUNF-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.30
Rot. Bonds9

About S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 58599375) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
PubChem CID58599375
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameS-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)N(CCN(C)C)c2ccncc2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-15(23)27-14-19(24)16-4-6-18(7-5-16)28(25,26)22(13-12-21(2)3)17-8-10-20-11-9-17/h4-11H,12-14H2,1-3H3
InChIKeyLJEJKGAXYHNUNF-UHFFFAOYSA-N
XLogP2.30
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate
CID 11647697
S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732126
N-ethyl-4-(methylamino)-N-pyridin-4-ylbenzenesulfonamide
CID 106936356
N-ethyl-N-phenyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31565674
4-[ethyl(phenyl)sulfamoyl]-N-pyridin-4-ylbenzamide
CID 24980451
N-[2-(dimethylamino)ethyl]-4-(2-methoxyethoxy)-N-phenylbenzenesulfonamide
CID 60609661
4-methyl-N-pyridin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 75449046
N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-phenylbenzenesulfonamide
CID 60604204
4-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360477
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896377
4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 139752402

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 58599375) is S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)N(CCN(C)C)c2ccncc2)cc1.
What is the InChIKey of S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is LJEJKGAXYHNUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-15(23)27-14-19(24)16-4-6-18(7-5-16)28(25,26)22(13-12-21(2)3)17-8-10-20-11-9-17/h4-11H,12-14H2,1-3H3.
What are the key properties of S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 421.54 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-(dimethylamino)ethyl-pyridin-4-ylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58599375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).