ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate

C25H24ClNO5S — CID 143193875

IUPACethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate
SMILESCCOC(=O)CN(Sc1ccc2c(c1)OCO2)c1ccc(Cl)cc1C(O)c1ccccc1C
InChIInChI=1S/C25H24ClNO5S/c1-3-30-24(28)14-27(33-18-9-11-22-23(13-18)32-15-31-22)21-10-8-17(26)12-20(21)25(29)19-7-5-4-6-16(19)2/h4-13,25,29H,3,14-15H2,1-2H3
InChIKeyTYTJWCSTMZWSQU-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.54
Rot. Bonds8

About ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate

ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate (PubChem CID 143193875) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate
PubChem CID143193875
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Nameethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate
SMILESCCOC(=O)CN(Sc1ccc2c(c1)OCO2)c1ccc(Cl)cc1C(O)c1ccccc1C
InChIInChI=1S/C25H24ClNO5S/c1-3-30-24(28)14-27(33-18-9-11-22-23(13-18)32-15-31-22)21-10-8-17(26)12-20(21)25(29)19-7-5-4-6-16(19)2/h4-13,25,29H,3,14-15H2,1-2H3
InChIKeyTYTJWCSTMZWSQU-UHFFFAOYSA-N
XLogP5.54
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate?
The IUPAC name of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate (CID 143193875) is ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate is CCOC(=O)CN(Sc1ccc2c(c1)OCO2)c1ccc(Cl)cc1C(O)c1ccccc1C.
What is the InChIKey of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate?
The InChIKey is TYTJWCSTMZWSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-3-30-24(28)14-27(33-18-9-11-22-23(13-18)32-15-31-22)21-10-8-17(26)12-20(21)25(29)19-7-5-4-6-16(19)2/h4-13,25,29H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate?
ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate has a molecular weight of 485.99 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate is sourced from PubChem (CID 143193875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).