N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide

C13H18N2O4S — CID 119385587

IUPACN-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
SMILESNCCNC(=O)CCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O4S/c14-4-5-15-13(16)3-8-20(17)10-1-2-11-12(9-10)19-7-6-18-11/h1-2,9H,3-8,14H2,(H,15,16)
InChIKeyHHSIJBNBFNWDPR-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.03
Rot. Bonds6

About N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide

N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide (PubChem CID 119385587) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
PubChem CID119385587
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
SMILESNCCNC(=O)CCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O4S/c14-4-5-15-13(16)3-8-20(17)10-1-2-11-12(9-10)19-7-6-18-11/h1-2,9H,3-8,14H2,(H,15,16)
InChIKeyHHSIJBNBFNWDPR-UHFFFAOYSA-N
XLogP0.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95774740
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
CID 119360485
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119600376
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
CID 115478755

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide?
The IUPAC name of N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide (CID 119385587) is N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide.
What is the SMILES notation for N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide?
The canonical SMILES for N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide is NCCNC(=O)CCS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide?
The InChIKey is HHSIJBNBFNWDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-4-5-15-13(16)3-8-20(17)10-1-2-11-12(9-10)19-7-6-18-11/h1-2,9H,3-8,14H2,(H,15,16).
What are the key properties of N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide?
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide has a molecular weight of 298.36 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide is sourced from PubChem (CID 119385587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).