2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate

C14H21NO5S — CID 106728861

IUPAC2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-4-19-12-7-5-6-11(15)13(12)14(16)20-8-9-21(17,18)10(2)3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyNWULITNMKNNZJY-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.65
Rot. Bonds7

About 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate

2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate (PubChem CID 106728861) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
PubChem CID106728861
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-4-19-12-7-5-6-11(15)13(12)14(16)20-8-9-21(17,18)10(2)3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyNWULITNMKNNZJY-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 3-amino-2-ethoxybenzoate
CID 106728887
3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
CID 81414285
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693
[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
CID 81394218
2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate
CID 81396529
[2-(diethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81394370
[1-(ethylamino)-1-oxopropan-2-yl] 2-amino-6-ethoxybenzoate
CID 81414134
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate
CID 81396387
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
(5-ethylthiophen-2-yl)methyl 2-amino-6-ethoxybenzoate
CID 81394527

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate?
The IUPAC name of 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate (CID 106728861) is 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate.
What is the SMILES notation for 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate?
The canonical SMILES for 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OCCS(=O)(=O)C(C)C.
What is the InChIKey of 2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate?
The InChIKey is NWULITNMKNNZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-19-12-7-5-6-11(15)13(12)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 2-amino-6-ethoxybenzoate?
2-propan-2-ylsulfonylethyl 2-amino-6-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 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 106728861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).