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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Related Compounds

1,3-Benzodioxol-5-amine, N-ethyl-
CID 118365
N-methyl-1,3-dioxaindan-5-amine
CID 10606919
N~2~-1,3-benzodioxol-5-yl-N~2~-(methylsulfonyl)-N~1~-pentylglycinamide
CID 2232133
N~2~-1,3-benzodioxol-5-yl-N~1~-[2-(cyclohexylthio)ethyl]-N~2~-(methylsulfonyl)glycinamide
CID 2968841
2-acetamido-N-(1,3-benzodioxol-5-yl)-4-methylsulfonylbutanamide
CID 4377888
1,3-Benzodioxol-5-yl(cycloheptyl)amine
CID 2847946
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine
CID 71654543
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile
CID 2820951
3-((3-Methoxyphenyl)amino)-2,3-dihydrothiophene 1,1-dioxide
CID 3150946
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 42280639
N-cyclohexyl-2H-1,3-benzodioxol-5-amine
CID 792678
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methylacetamide
CID 961759

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).