2-phenylsulfanylethyl 2,4-diaminobenzoate

C15H16N2O2S — CID 79227642

IUPAC2-phenylsulfanylethyl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCCSc2ccccc2)c(N)c1
InChIInChI=1S/C15H16N2O2S/c16-11-6-7-13(14(17)10-11)15(18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,16-17H2
InChIKeyYGDZACSZAHJELA-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.80
Rot. Bonds5

About 2-phenylsulfanylethyl 2,4-diaminobenzoate

2-phenylsulfanylethyl 2,4-diaminobenzoate (PubChem CID 79227642) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2,4-diaminobenzoate
PubChem CID79227642
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-phenylsulfanylethyl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCCSc2ccccc2)c(N)c1
InChIInChI=1S/C15H16N2O2S/c16-11-6-7-13(14(17)10-11)15(18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,16-17H2
InChIKeyYGDZACSZAHJELA-UHFFFAOYSA-N
XLogP2.80
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylsulfanylethyl 2-amino-5-chlorobenzoate
CID 79227643
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
CID 116540903
2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 79228438
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
CID 62628318
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 2,4-diaminobenzoate?
The IUPAC name of 2-phenylsulfanylethyl 2,4-diaminobenzoate (CID 79227642) is 2-phenylsulfanylethyl 2,4-diaminobenzoate.
What is the SMILES notation for 2-phenylsulfanylethyl 2,4-diaminobenzoate?
The canonical SMILES for 2-phenylsulfanylethyl 2,4-diaminobenzoate is Nc1ccc(C(=O)OCCSc2ccccc2)c(N)c1.
What is the InChIKey of 2-phenylsulfanylethyl 2,4-diaminobenzoate?
The InChIKey is YGDZACSZAHJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-11-6-7-13(14(17)10-11)15(18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,16-17H2.
What are the key properties of 2-phenylsulfanylethyl 2,4-diaminobenzoate?
2-phenylsulfanylethyl 2,4-diaminobenzoate has a molecular weight of 288.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2,4-diaminobenzoate is sourced from PubChem (CID 79227642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).