N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride

C11H17ClN2O4S — CID 119960215

IUPACN-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCl.NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O4S.ClH/c12-4-5-13-18(14,15)9-2-3-10-11(8-9)17-7-1-6-16-10;/h2-3,8,13H,1,4-7,12H2;1H
InChIKeyJCZAUELOHMYNDX-UHFFFAOYSA-N
MW308.79 g/mol
LogP0.51
Rot. Bonds4

About N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride

N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (PubChem CID 119960215) has the molecular formula C11H17ClN2O4S and a molecular weight of 308.79 g/mol. Its IUPAC name is N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
PubChem CID119960215
Molecular FormulaC11H17ClN2O4S
Molecular Weight308.79 g/mol
Exact Mass308.06
IUPAC NameN-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCl.NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O4S.ClH/c12-4-5-13-18(14,15)9-2-3-10-11(8-9)17-7-1-6-16-10;/h2-3,8,13H,1,4-7,12H2;1H
InChIKeyJCZAUELOHMYNDX-UHFFFAOYSA-N
XLogP0.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 49460202
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119986897
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (CID 119960215) is N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is Cl.NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The InChIKey is JCZAUELOHMYNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S.ClH/c12-4-5-13-18(14,15)9-2-3-10-11(8-9)17-7-1-6-16-10;/h2-3,8,13H,1,4-7,12H2;1H.
What are the key properties of N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride has a molecular weight of 308.79 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119960215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).