2-propylsulfonylethyl 3-amino-5-methoxybenzoate

C13H19NO5S — CID 106728853

IUPAC2-propylsulfonylethyl 3-amino-5-methoxybenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C13H19NO5S/c1-3-5-20(16,17)6-4-19-13(15)10-7-11(14)9-12(8-10)18-2/h7-9H,3-6,14H2,1-2H3
InChIKeyHUYQHUHTVLTUHZ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.26
Rot. Bonds7

About 2-propylsulfonylethyl 3-amino-5-methoxybenzoate

2-propylsulfonylethyl 3-amino-5-methoxybenzoate (PubChem CID 106728853) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-propylsulfonylethyl 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name2-propylsulfonylethyl 3-amino-5-methoxybenzoate
PubChem CID106728853
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-propylsulfonylethyl 3-amino-5-methoxybenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C13H19NO5S/c1-3-5-20(16,17)6-4-19-13(15)10-7-11(14)9-12(8-10)18-2/h7-9H,3-6,14H2,1-2H3
InChIKeyHUYQHUHTVLTUHZ-UHFFFAOYSA-N
XLogP1.26
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
2-propylsulfonylethyl 5-amino-2-methylbenzoate
CID 106728752
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
CID 106728863
N'-hydroxy-3-methoxy-5-(2-propylsulfonylethoxy)benzenecarboximidamide
CID 106725416
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
2-propylsulfonylethyl 3-aminothiophene-2-carboxylate
CID 106728784

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylethyl 3-amino-5-methoxybenzoate?
The IUPAC name of 2-propylsulfonylethyl 3-amino-5-methoxybenzoate (CID 106728853) is 2-propylsulfonylethyl 3-amino-5-methoxybenzoate.
What is the SMILES notation for 2-propylsulfonylethyl 3-amino-5-methoxybenzoate?
The canonical SMILES for 2-propylsulfonylethyl 3-amino-5-methoxybenzoate is CCCS(=O)(=O)CCOC(=O)c1cc(N)cc(OC)c1.
What is the InChIKey of 2-propylsulfonylethyl 3-amino-5-methoxybenzoate?
The InChIKey is HUYQHUHTVLTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-5-20(16,17)6-4-19-13(15)10-7-11(14)9-12(8-10)18-2/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 2-propylsulfonylethyl 3-amino-5-methoxybenzoate?
2-propylsulfonylethyl 3-amino-5-methoxybenzoate has a molecular weight of 301.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylethyl 3-amino-5-methoxybenzoate is sourced from PubChem (CID 106728853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).