2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine

C13H19NO4S — CID 64630328

IUPAC2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
SMILESCC(CS(C)(=O)=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C13H19NO4S/c1-9(8-19(4,15)16)14-10-5-6-11-12(7-10)18-13(2,3)17-11/h5-7,9,14H,8H2,1-4H3
InChIKeyXIJFJAYKXATCFI-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.04
Rot. Bonds4

About 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine

2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine (PubChem CID 64630328) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
PubChem CID64630328
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
SMILESCC(CS(C)(=O)=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C13H19NO4S/c1-9(8-19(4,15)16)14-10-5-6-11-12(7-10)18-13(2,3)17-11/h5-7,9,14H,8H2,1-4H3
InChIKeyXIJFJAYKXATCFI-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine (CID 64630328) is 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine is CC(CS(C)(=O)=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine?
The InChIKey is XIJFJAYKXATCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(8-19(4,15)16)14-10-5-6-11-12(7-10)18-13(2,3)17-11/h5-7,9,14H,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine has a molecular weight of 285.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 64630328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).