2-propylsulfonylethyl 5-amino-2-methylbenzoate

C13H19NO4S — CID 106728752

IUPAC2-propylsulfonylethyl 5-amino-2-methylbenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H19NO4S/c1-3-7-19(16,17)8-6-18-13(15)12-9-11(14)5-4-10(12)2/h4-5,9H,3,6-8,14H2,1-2H3
InChIKeyXQKPKHZSTOEPET-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.56
Rot. Bonds6

About 2-propylsulfonylethyl 5-amino-2-methylbenzoate

2-propylsulfonylethyl 5-amino-2-methylbenzoate (PubChem CID 106728752) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-propylsulfonylethyl 5-amino-2-methylbenzoate.

Molecular Properties

Compound Name2-propylsulfonylethyl 5-amino-2-methylbenzoate
PubChem CID106728752
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-propylsulfonylethyl 5-amino-2-methylbenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H19NO4S/c1-3-7-19(16,17)8-6-18-13(15)12-9-11(14)5-4-10(12)2/h4-5,9H,3,6-8,14H2,1-2H3
InChIKeyXQKPKHZSTOEPET-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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

2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
CID 106728906
3-(5-amino-2-methylbenzoyl)oxypropanoic acid
CID 63950145
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
butyl 4-amino-2-methylbenzoate
CID 45089758
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
2-propylsulfonylethyl 3-aminothiophene-2-carboxylate
CID 106728784
2-(oxolan-2-yl)ethyl 5-amino-2-methylbenzoate
CID 65166146
(4-iodophenyl)methyl 5-amino-2-methylbenzoate
CID 65477126
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
propyl 5-amino-2-(propylamino)benzoate
CID 100638070

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylethyl 5-amino-2-methylbenzoate?
The IUPAC name of 2-propylsulfonylethyl 5-amino-2-methylbenzoate (CID 106728752) is 2-propylsulfonylethyl 5-amino-2-methylbenzoate.
What is the SMILES notation for 2-propylsulfonylethyl 5-amino-2-methylbenzoate?
The canonical SMILES for 2-propylsulfonylethyl 5-amino-2-methylbenzoate is CCCS(=O)(=O)CCOC(=O)c1cc(N)ccc1C.
What is the InChIKey of 2-propylsulfonylethyl 5-amino-2-methylbenzoate?
The InChIKey is XQKPKHZSTOEPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-7-19(16,17)8-6-18-13(15)12-9-11(14)5-4-10(12)2/h4-5,9H,3,6-8,14H2,1-2H3.
What are the key properties of 2-propylsulfonylethyl 5-amino-2-methylbenzoate?
2-propylsulfonylethyl 5-amino-2-methylbenzoate has a molecular weight of 285.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylethyl 5-amino-2-methylbenzoate is sourced from PubChem (CID 106728752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).