2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate

C25H24N3O5S- — CID 22040156

IUPAC2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
SMILESCCc1ccc(OCCNS(=O)(=O)c2ccccc2)c(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C25H25N3O5S/c1-2-18-10-13-23(33-15-14-27-34(31,32)21-6-4-3-5-7-21)22(16-18)24(25(29)30)28-20-11-8-19(17-26)9-12-20/h3-13,16,24,27-28H,2,14-15H2,1H3,(H,29,30)/p-1
InChIKeyZLTQCBDBKRJOBA-UHFFFAOYSA-M
MW478.55 g/mol
LogP2.38
Rot. Bonds11

About 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate

2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate (PubChem CID 22040156) has the molecular formula C25H24N3O5S- and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
PubChem CID22040156
Molecular FormulaC25H24N3O5S-
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
SMILESCCc1ccc(OCCNS(=O)(=O)c2ccccc2)c(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C25H25N3O5S/c1-2-18-10-13-23(33-15-14-27-34(31,32)21-6-4-3-5-7-21)22(16-18)24(25(29)30)28-20-11-8-19(17-26)9-12-20/h3-13,16,24,27-28H,2,14-15H2,1H3,(H,29,30)/p-1
InChIKeyZLTQCBDBKRJOBA-UHFFFAOYSA-M
XLogP2.38
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate
CID 139927889
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
CID 22038711
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791
4-ethyl-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 9450706
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate?
The IUPAC name of 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate (CID 22040156) is 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate.
What is the SMILES notation for 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate?
The canonical SMILES for 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate is CCc1ccc(OCCNS(=O)(=O)c2ccccc2)c(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1.
What is the InChIKey of 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate?
The InChIKey is ZLTQCBDBKRJOBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O5S/c1-2-18-10-13-23(33-15-14-27-34(31,32)21-6-4-3-5-7-21)22(16-18)24(25(29)30)28-20-11-8-19(17-26)9-12-20/h3-13,16,24,27-28H,2,14-15H2,1H3,(H,29,30)/p-1.
What are the key properties of 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate?
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate has a molecular weight of 478.55 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate is sourced from PubChem (CID 22040156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).