2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide

C15H22N2O5S — CID 2232133

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-3-4-5-8-16-15(18)10-17(23(2,19)20)12-6-7-13-14(9-12)22-11-21-13/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,16,18)
InChIKeyGSKZFKFUPYDQQJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.49
Rot. Bonds8

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide (PubChem CID 2232133) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide
PubChem CID2232133
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-3-4-5-8-16-15(18)10-17(23(2,19)20)12-6-7-13-14(9-12)22-11-21-13/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,16,18)
InChIKeyGSKZFKFUPYDQQJ-UHFFFAOYSA-N
XLogP1.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
Ethyl 2-(1,3-benzodioxol-5-ylamino)acetate
CID 745625
1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
1,3-Benzodioxol-5-amine, N-ethyl-
CID 118365
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 863856
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
CID 4005106
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2279484
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]methanesulfonamide
CID 895245
N-(1,3-benzodioxol-5-yl)-2-(morpholin-4-yl)acetamide
CID 1537070
1-(3,4-Methylenedioxyphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783005

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide (CID 2232133) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide?
The InChIKey is GSKZFKFUPYDQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-3-4-5-8-16-15(18)10-17(23(2,19)20)12-6-7-13-14(9-12)22-11-21-13/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,16,18).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide has a molecular weight of 342.42 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-pentylacetamide is sourced from PubChem (CID 2232133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).