2-phenylsulfanylethyl 2-amino-5-chlorobenzoate

C15H14ClNO2S — CID 79227643

IUPAC2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCCSc1ccccc1
InChIInChI=1S/C15H14ClNO2S/c16-11-6-7-14(17)13(10-11)15(18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,17H2
InChIKeyCORZMSMZNRUWOS-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.87
Rot. Bonds5

About 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate

2-phenylsulfanylethyl 2-amino-5-chlorobenzoate (PubChem CID 79227643) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
PubChem CID79227643
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCCSc1ccccc1
InChIInChI=1S/C15H14ClNO2S/c16-11-6-7-14(17)13(10-11)15(18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,17H2
InChIKeyCORZMSMZNRUWOS-UHFFFAOYSA-N
XLogP3.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,4-diaminobenzoate
CID 79227642
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
hexyl 2-amino-5-chlorobenzoate
CID 63447328
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-5-chlorobenzoate
CID 7472403
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644479

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate?
The IUPAC name of 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate (CID 79227643) is 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate?
The canonical SMILES for 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate?
The InChIKey is CORZMSMZNRUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-11-6-7-14(17)13(10-11)15(18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,17H2.
What are the key properties of 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate?
2-phenylsulfanylethyl 2-amino-5-chlorobenzoate has a molecular weight of 307.80 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 79227643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).