[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

C14H21NO5S — CID 89368645

IUPAC[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(NC(=O)OC(C)(C)C)C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)/i9D2,10D2
InChIKeyOWNIGLWHXOENAA-YQUBHJMPSA-N
MW319.42 g/mol
LogP2.23
Rot. Bonds5

About [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (PubChem CID 89368645) has the molecular formula C14H21NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
PubChem CID89368645
Molecular FormulaC14H21NO5S
Molecular Weight319.42 g/mol
Exact Mass319.14
IUPAC Name[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(NC(=O)OC(C)(C)C)C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)/i9D2,10D2
InChIKeyOWNIGLWHXOENAA-YQUBHJMPSA-N
XLogP2.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (CID 89368645) is [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is [2H]C([2H])(NC(=O)OC(C)(C)C)C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The InChIKey is OWNIGLWHXOENAA-YQUBHJMPSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)/i9D2,10D2.
What are the key properties of [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate has a molecular weight of 319.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89368645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).