[benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate

C12H15NO7S — CID 10567477

IUPAC[benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate
SMILESCCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO7S/c1-3-18-11(14)13(20-12(15)19-4-2)21(16,17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyJZPQDWNRYRDQFD-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.92
Rot. Bonds4

About [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate

[benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate (PubChem CID 10567477) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate.

Molecular Properties

Compound Name[benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate
PubChem CID10567477
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name[benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate
SMILESCCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO7S/c1-3-18-11(14)13(20-12(15)19-4-2)21(16,17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyJZPQDWNRYRDQFD-UHFFFAOYSA-N
XLogP1.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate?
The IUPAC name of [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate (CID 10567477) is [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate.
What is the SMILES notation for [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate?
The canonical SMILES for [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate is CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate?
The InChIKey is JZPQDWNRYRDQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-3-18-11(14)13(20-12(15)19-4-2)21(16,17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate?
[benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate has a molecular weight of 317.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl(ethoxycarbonyl)amino] ethyl carbonate is sourced from PubChem (CID 10567477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).