6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide

C13H18N2O5S — CID 103543266

IUPAC6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CNC(=O)c1cc2c(cc1N)OCO2)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-13(2,21(3,17)18)6-15-12(16)8-4-10-11(5-9(8)14)20-7-19-10/h4-5H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyJUNUSZAIDOVVQD-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.55
Rot. Bonds4

About 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543266) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543266
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CNC(=O)c1cc2c(cc1N)OCO2)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-13(2,21(3,17)18)6-15-12(16)8-4-10-11(5-9(8)14)20-7-19-10/h4-5H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyJUNUSZAIDOVVQD-UHFFFAOYSA-N
XLogP0.55
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-difluoro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79551334
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106095397
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103542950

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide (CID 103543266) is 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)(CNC(=O)c1cc2c(cc1N)OCO2)S(C)(=O)=O.
What is the InChIKey of 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is JUNUSZAIDOVVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(2,21(3,17)18)6-15-12(16)8-4-10-11(5-9(8)14)20-7-19-10/h4-5H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).