N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine

C12H15NO4S — CID 117036428

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine
SMILESO=S(=O)(CNC1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO4S/c14-18(15,8-13-9-1-2-9)10-3-4-11-12(7-10)17-6-5-16-11/h3-4,7,9,13H,1-2,5-6,8H2
InChIKeyGQSYROCKGPHIBH-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.94
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine (PubChem CID 117036428) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine
PubChem CID117036428
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine
SMILESO=S(=O)(CNC1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO4S/c14-18(15,8-13-9-1-2-9)10-3-4-11-12(7-10)17-6-5-16-11/h3-4,7,9,13H,1-2,5-6,8H2
InChIKeyGQSYROCKGPHIBH-UHFFFAOYSA-N
XLogP0.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94027492
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47203478

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine (CID 117036428) is N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine is O=S(=O)(CNC1CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine?
The InChIKey is GQSYROCKGPHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-18(15,8-13-9-1-2-9)10-3-4-11-12(7-10)17-6-5-16-11/h3-4,7,9,13H,1-2,5-6,8H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine has a molecular weight of 269.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine is sourced from PubChem (CID 117036428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).