[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate

C14H22N2O5S — CID 90026561

IUPAC[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCCC1(CC)OC(COS(N)(=O)=O)C(c2ccccc2N)O1
InChIInChI=1S/C14H22N2O5S/c1-3-14(4-2)20-12(9-19-22(16,17)18)13(21-14)10-7-5-6-8-11(10)15/h5-8,12-13H,3-4,9,15H2,1-2H3,(H2,16,17,18)
InChIKeyMOUITVGTOGQRGR-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.46
Rot. Bonds6

About [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate

[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate (PubChem CID 90026561) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
PubChem CID90026561
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCCC1(CC)OC(COS(N)(=O)=O)C(c2ccccc2N)O1
InChIInChI=1S/C14H22N2O5S/c1-3-14(4-2)20-12(9-19-22(16,17)18)13(21-14)10-7-5-6-8-11(10)15/h5-8,12-13H,3-4,9,15H2,1-2H3,(H2,16,17,18)
InChIKeyMOUITVGTOGQRGR-UHFFFAOYSA-N
XLogP1.46
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The IUPAC name of [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate (CID 90026561) is [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate.
What is the SMILES notation for [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The canonical SMILES for [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate is CCC1(CC)OC(COS(N)(=O)=O)C(c2ccccc2N)O1.
What is the InChIKey of [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The InChIKey is MOUITVGTOGQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-3-14(4-2)20-12(9-19-22(16,17)18)13(21-14)10-7-5-6-8-11(10)15/h5-8,12-13H,3-4,9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate?
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate has a molecular weight of 330.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate is sourced from PubChem (CID 90026561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).