2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate

C14H21NO5S — CID 106728887

IUPAC2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
SMILESCCOc1c(N)cccc1C(=O)OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-4-19-13-11(6-5-7-12(13)15)14(16)20-8-9-21(17,18)10(2)3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyKJRNYIPLDITVPR-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.65
Rot. Bonds7

About 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate

2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate (PubChem CID 106728887) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate.

Molecular Properties

Compound Name2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
PubChem CID106728887
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
SMILESCCOc1c(N)cccc1C(=O)OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-4-19-13-11(6-5-7-12(13)15)14(16)20-8-9-21(17,18)10(2)3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyKJRNYIPLDITVPR-UHFFFAOYSA-N
XLogP1.65
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
CID 113386665
2-methylsulfonylethyl 3-amino-2-methoxybenzoate
CID 113386647
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
2-(2-methylpyrazol-3-yl)ethyl 3-amino-2-ethoxybenzoate
CID 103013683
3-amino-2-ethoxy-N-methylbenzamide
CID 112693169
3-amino-2-ethoxy-N-(2-hydroxypropyl)benzamide
CID 113386382
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate
CID 104808521

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate?
The IUPAC name of 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate (CID 106728887) is 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate.
What is the SMILES notation for 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate?
The canonical SMILES for 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate is CCOc1c(N)cccc1C(=O)OCCS(=O)(=O)C(C)C.
What is the InChIKey of 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate?
The InChIKey is KJRNYIPLDITVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-19-13-11(6-5-7-12(13)15)14(16)20-8-9-21(17,18)10(2)3/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate?
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate has a molecular weight of 315.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate is sourced from PubChem (CID 106728887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).