2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine

C14H21NO4S — CID 64647258

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine
SMILESCCC(NC)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4S/c1-4-12(15-3)10(2)20(16,17)11-5-6-13-14(9-11)19-8-7-18-13/h5-6,9-10,12,15H,4,7-8H2,1-3H3
InChIKeyFTOLLKAFVNWTNA-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.62
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine (PubChem CID 64647258) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine
PubChem CID64647258
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine
SMILESCCC(NC)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4S/c1-4-12(15-3)10(2)20(16,17)11-5-6-13-14(9-11)19-8-7-18-13/h5-6,9-10,12,15H,4,7-8H2,1-3H3
InChIKeyFTOLLKAFVNWTNA-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
CID 64644677
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458
N-methyl-2-(4-methylphenyl)sulfonylpentan-3-amine
CID 64638612
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
CID 122178463
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine (CID 64647258) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine is CCC(NC)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine?
The InChIKey is FTOLLKAFVNWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-12(15-3)10(2)20(16,17)11-5-6-13-14(9-11)19-8-7-18-13/h5-6,9-10,12,15H,4,7-8H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine has a molecular weight of 299.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine is sourced from PubChem (CID 64647258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).