2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate

C18H20N2O4S — CID 131860391

IUPAC2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCSCCOC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C18H20N2O4S/c19-15-5-1-13(2-6-15)17(21)23-9-11-25-12-10-24-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12,19-20H2
InChIKeyGMZGZJXNQFCZLJ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.60
Rot. Bonds8

About 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate

2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate (PubChem CID 131860391) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate.

Molecular Properties

Compound Name2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
PubChem CID131860391
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCSCCOC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C18H20N2O4S/c19-15-5-1-13(2-6-15)17(21)23-9-11-25-12-10-24-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12,19-20H2
InChIKeyGMZGZJXNQFCZLJ-UHFFFAOYSA-N
XLogP2.60
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
2-(4-aminobenzoyl)oxyethyl-triethylazanium
CID 24837881
trimethylsilylmethyl 4-aminobenzoate
CID 13238788
azane;butyl 4-aminobenzoate
CID 175088613
ethyl 4-aminobenzoate
CID 2337
tetradecyl 4-aminobenzoate
CID 66970570
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
2-(ethylamino)ethyl 4-aminobenzoate
CID 45089797
butane;ethyl 4-aminobenzoate
CID 67389405
methoxymethyl 4-aminobenzoate
CID 65364414
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate?
The IUPAC name of 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate (CID 131860391) is 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate.
What is the SMILES notation for 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate?
The canonical SMILES for 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate is Nc1ccc(C(=O)OCCSCCOC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate?
The InChIKey is GMZGZJXNQFCZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c19-15-5-1-13(2-6-15)17(21)23-9-11-25-12-10-24-18(22)14-3-7-16(20)8-4-14/h1-8H,9-12,19-20H2.
What are the key properties of 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate?
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate has a molecular weight of 360.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate is sourced from PubChem (CID 131860391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).