ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate

C14H21NO5S — CID 106955408

IUPACethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-4-19-14(16)12-6-5-11(15)9-13(12)20-7-8-21(17,18)10(2)3/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyUPUZNKWLELWNTB-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.65
Rot. Bonds7

About ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate

ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate (PubChem CID 106955408) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
PubChem CID106955408
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-4-19-14(16)12-6-5-11(15)9-13(12)20-7-8-21(17,18)10(2)3/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyUPUZNKWLELWNTB-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

ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
CID 24996028
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
ethyl 4-amino-2-(2-thiophen-3-ylethoxy)benzoate
CID 106955324
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate
CID 106955362
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate?
The IUPAC name of ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate (CID 106955408) is ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate.
What is the SMILES notation for ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate?
The canonical SMILES for ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate is CCOC(=O)c1ccc(N)cc1OCCS(=O)(=O)C(C)C.
What is the InChIKey of ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate?
The InChIKey is UPUZNKWLELWNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-19-14(16)12-6-5-11(15)9-13(12)20-7-8-21(17,18)10(2)3/h5-6,9-10H,4,7-8,15H2,1-3H3.
What are the key properties of ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate?
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate 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 ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate is sourced from PubChem (CID 106955408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).