ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C17H19Cl2NO4S — CID 143426348

IUPACethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1SNc1ccc(Cl)cc1Cl)OCCO2
InChIInChI=1S/C17H19Cl2NO4S/c1-2-22-16(21)12-10-17(23-7-8-24-17)6-5-15(12)25-20-14-4-3-11(18)9-13(14)19/h3-4,9-10,15,20H,2,5-8H2,1H3
InChIKeyNUEGAFJFXIRTRB-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.45
Rot. Bonds5

About ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 143426348) has the molecular formula C17H19Cl2NO4S and a molecular weight of 404.32 g/mol. Its IUPAC name is ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID143426348
Molecular FormulaC17H19Cl2NO4S
Molecular Weight404.32 g/mol
Exact Mass403.04
IUPAC Nameethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1SNc1ccc(Cl)cc1Cl)OCCO2
InChIInChI=1S/C17H19Cl2NO4S/c1-2-22-16(21)12-10-17(23-7-8-24-17)6-5-15(12)25-20-14-4-3-11(18)9-13(14)19/h3-4,9-10,15,20H,2,5-8H2,1H3
InChIKeyNUEGAFJFXIRTRB-UHFFFAOYSA-N
XLogP4.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 143426299
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161368737
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
CID 134346014
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134473003
ethyl 2-[[cyclopropyl-[(2,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198329
ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 158167399
ethyl 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
ethyl 2-amino-5-(2,4-dichloroanilino)benzoate
CID 63425547

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 143426348) is ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1SNc1ccc(Cl)cc1Cl)OCCO2.
What is the InChIKey of ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is NUEGAFJFXIRTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4S/c1-2-22-16(21)12-10-17(23-7-8-24-17)6-5-15(12)25-20-14-4-3-11(18)9-13(14)19/h3-4,9-10,15,20H,2,5-8H2,1H3.
What are the key properties of ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 404.32 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 143426348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).