propyl 2-amino-5-(2-methylsulfonylethyl)benzoate

C13H19NO4S — CID 115326295

IUPACpropyl 2-amino-5-(2-methylsulfonylethyl)benzoate
SMILESCCCOC(=O)c1cc(CCS(C)(=O)=O)ccc1N
InChIInChI=1S/C13H19NO4S/c1-3-7-18-13(15)11-9-10(4-5-12(11)14)6-8-19(2,16)17/h4-5,9H,3,6-8,14H2,1-2H3
InChIKeyUVURCKWSIPFYFM-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.42
Rot. Bonds6

About propyl 2-amino-5-(2-methylsulfonylethyl)benzoate

propyl 2-amino-5-(2-methylsulfonylethyl)benzoate (PubChem CID 115326295) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is propyl 2-amino-5-(2-methylsulfonylethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-5-(2-methylsulfonylethyl)benzoate
PubChem CID115326295
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namepropyl 2-amino-5-(2-methylsulfonylethyl)benzoate
SMILESCCCOC(=O)c1cc(CCS(C)(=O)=O)ccc1N
InChIInChI=1S/C13H19NO4S/c1-3-7-18-13(15)11-9-10(4-5-12(11)14)6-8-19(2,16)17/h4-5,9H,3,6-8,14H2,1-2H3
InChIKeyUVURCKWSIPFYFM-UHFFFAOYSA-N
XLogP1.42
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
propyl 2-amino-5-methoxybenzoate
CID 60837149
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
propyl 2,5-diethylbenzoate
CID 22448167
propyl 2-carbamoyl-5-ethylbenzoate
CID 57025682
propyl 2-methoxy-4-propylbenzoate
CID 175548133
ethyl 2-amino-5-(ethoxymethyl)benzoate
CID 79071040
ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79865154
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2-amino-4-chlorobenzoate
CID 28690133

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-5-(2-methylsulfonylethyl)benzoate?
The IUPAC name of propyl 2-amino-5-(2-methylsulfonylethyl)benzoate (CID 115326295) is propyl 2-amino-5-(2-methylsulfonylethyl)benzoate.
What is the SMILES notation for propyl 2-amino-5-(2-methylsulfonylethyl)benzoate?
The canonical SMILES for propyl 2-amino-5-(2-methylsulfonylethyl)benzoate is CCCOC(=O)c1cc(CCS(C)(=O)=O)ccc1N.
What is the InChIKey of propyl 2-amino-5-(2-methylsulfonylethyl)benzoate?
The InChIKey is UVURCKWSIPFYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-7-18-13(15)11-9-10(4-5-12(11)14)6-8-19(2,16)17/h4-5,9H,3,6-8,14H2,1-2H3.
What are the key properties of propyl 2-amino-5-(2-methylsulfonylethyl)benzoate?
propyl 2-amino-5-(2-methylsulfonylethyl)benzoate has a molecular weight of 285.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-5-(2-methylsulfonylethyl)benzoate is sourced from PubChem (CID 115326295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).