N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide

C13H18N2O4S — CID 115480479

IUPACN-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
SMILESNCCNC(=O)CS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O4S/c14-4-5-15-13(16)9-20(17)10-2-3-11-12(8-10)19-7-1-6-18-11/h2-3,8H,1,4-7,9,14H2,(H,15,16)
InChIKeyUWSUMDYVRSOPRG-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.03
Rot. Bonds5

About N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide

N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide (PubChem CID 115480479) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
PubChem CID115480479
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
SMILESNCCNC(=O)CS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O4S/c14-4-5-15-13(16)9-20(17)10-2-3-11-12(8-10)19-7-1-6-18-11/h2-3,8H,1,4-7,9,14H2,(H,15,16)
InChIKeyUWSUMDYVRSOPRG-UHFFFAOYSA-N
XLogP0.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95774740
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide?
The IUPAC name of N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide (CID 115480479) is N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide is NCCNC(=O)CS(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide?
The InChIKey is UWSUMDYVRSOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-4-5-15-13(16)9-20(17)10-2-3-11-12(8-10)19-7-1-6-18-11/h2-3,8H,1,4-7,9,14H2,(H,15,16).
What are the key properties of N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide?
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide has a molecular weight of 298.36 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide is sourced from PubChem (CID 115480479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).