3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate

C14H21NO5S — CID 81095162

IUPAC3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCCS(=O)(=O)CC)c1
InChIInChI=1S/C14H21NO5S/c1-3-19-13-9-11(8-12(15)10-13)14(16)20-6-5-7-21(17,18)4-2/h8-10H,3-7,15H2,1-2H3
InChIKeyDIYZITCYYWVYHH-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.65
Rot. Bonds8

About 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate

3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate (PubChem CID 81095162) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
PubChem CID81095162
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCCS(=O)(=O)CC)c1
InChIInChI=1S/C14H21NO5S/c1-3-19-13-9-11(8-12(15)10-13)14(16)20-6-5-7-21(17,18)4-2/h8-10H,3-7,15H2,1-2H3
InChIKeyDIYZITCYYWVYHH-UHFFFAOYSA-N
XLogP1.65
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
CID 81091591
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
methyl 3-amino-5-ethoxybenzoate
CID 45089063
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
CID 81093375

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate?
The IUPAC name of 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate (CID 81095162) is 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCCCS(=O)(=O)CC)c1.
What is the InChIKey of 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate?
The InChIKey is DIYZITCYYWVYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-19-13-9-11(8-12(15)10-13)14(16)20-6-5-7-21(17,18)4-2/h8-10H,3-7,15H2,1-2H3.
What are the key properties of 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate?
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate has a molecular weight of 315.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81095162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).