ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate

C24H22ClNO4S — CID 143193900

IUPACethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate
SMILESCCOC(=O)CN(Sc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C24H22ClNO4S/c1-2-28-24(27)15-26(31-20-9-11-22-23(14-20)30-16-29-22)21-10-8-19(25)13-18(21)12-17-6-4-3-5-7-17/h3-11,13-14H,2,12,15-16H2,1H3
InChIKeyPOXZDIALYRAVPY-UHFFFAOYSA-N
MW455.96 g/mol
LogP5.74
Rot. Bonds8

About ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate

ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate (PubChem CID 143193900) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate
PubChem CID143193900
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Nameethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate
SMILESCCOC(=O)CN(Sc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C24H22ClNO4S/c1-2-28-24(27)15-26(31-20-9-11-22-23(14-20)30-16-29-22)21-10-8-19(25)13-18(21)12-17-6-4-3-5-7-17/h3-11,13-14H,2,12,15-16H2,1H3
InChIKeyPOXZDIALYRAVPY-UHFFFAOYSA-N
XLogP5.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate?
The IUPAC name of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate (CID 143193900) is ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate.
What is the SMILES notation for ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate?
The canonical SMILES for ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate is CCOC(=O)CN(Sc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate?
The InChIKey is POXZDIALYRAVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c1-2-28-24(27)15-26(31-20-9-11-22-23(14-20)30-16-29-22)21-10-8-19(25)13-18(21)12-17-6-4-3-5-7-17/h3-11,13-14H,2,12,15-16H2,1H3.
What are the key properties of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate?
ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate has a molecular weight of 455.96 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate is sourced from PubChem (CID 143193900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).