2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate

C14H21NO4S — CID 106728906

IUPAC2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-4-6-20(17,18)7-5-19-14(16)12-9-13(15)11(3)8-10(12)2/h8-9H,4-7,15H2,1-3H3
InChIKeyQOVMKFCIKJRTAH-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.87
Rot. Bonds6

About 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate

2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate (PubChem CID 106728906) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
PubChem CID106728906
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-4-6-20(17,18)7-5-19-14(16)12-9-13(15)11(3)8-10(12)2/h8-9H,4-7,15H2,1-3H3
InChIKeyQOVMKFCIKJRTAH-UHFFFAOYSA-N
XLogP1.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.87
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-methylbenzoate
CID 106728752
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
2-propylsulfonylethyl 3-aminothiophene-2-carboxylate
CID 106728784
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate (CID 106728906) is 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate is CCCS(=O)(=O)CCOC(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is QOVMKFCIKJRTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-6-20(17,18)7-5-19-14(16)12-9-13(15)11(3)8-10(12)2/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate?
2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 299.39 g/mol, XLogP of 1.87, 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-2,4-dimethylbenzoate is sourced from PubChem (CID 106728906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).