N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide

C14H21N3O6S — CID 119618069

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
SMILESCC(C)OCCS(=O)(=O)NCC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C14H21N3O6S/c1-9(2)21-3-4-24(19,20)16-7-14(18)17-11-6-13-12(5-10(11)15)22-8-23-13/h5-6,9,16H,3-4,7-8,15H2,1-2H3,(H,17,18)
InChIKeyGYRQKKSIMJGPLR-UHFFFAOYSA-N
MW359.40 g/mol
LogP0.28
Rot. Bonds8

About N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide

N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide (PubChem CID 119618069) has the molecular formula C14H21N3O6S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
PubChem CID119618069
Molecular FormulaC14H21N3O6S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
SMILESCC(C)OCCS(=O)(=O)NCC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C14H21N3O6S/c1-9(2)21-3-4-24(19,20)16-7-14(18)17-11-6-13-12(5-10(11)15)22-8-23-13/h5-6,9,16H,3-4,7-8,15H2,1-2H3,(H,17,18)
InChIKeyGYRQKKSIMJGPLR-UHFFFAOYSA-N
XLogP0.28
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
2-[3-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119352057
(2S)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]propanoic acid
CID 119238322
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methylphenyl)butanamide
CID 119618208
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 43550435
N-(6-amino-1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 119618793
N-(6-amino-1,3-benzodioxol-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618257
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
CID 119618391
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453
N-(2-amino-5-methoxyphenyl)-2-(2-ethoxyethylsulfonylamino)acetamide
CID 119421695

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide (CID 119618069) is N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide is CC(C)OCCS(=O)(=O)NCC(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide?
The InChIKey is GYRQKKSIMJGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S/c1-9(2)21-3-4-24(19,20)16-7-14(18)17-11-6-13-12(5-10(11)15)22-8-23-13/h5-6,9,16H,3-4,7-8,15H2,1-2H3,(H,17,18).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide?
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide has a molecular weight of 359.40 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide is sourced from PubChem (CID 119618069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).