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

C18H23ClN2O4S — CID 120584242

IUPACN-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCl.NCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N2O4S.ClH/c19-9-10-20(14-15-5-2-1-3-6-15)25(21,22)16-7-8-17-18(13-16)24-12-4-11-23-17;/h1-3,5-8,13H,4,9-12,14,19H2;1H
InChIKeyMKWCKBMWSCKFKW-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.42
Rot. Bonds6

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

N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (PubChem CID 120584242) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
PubChem CID120584242
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC NameN-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCl.NCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N2O4S.ClH/c19-9-10-20(14-15-5-2-1-3-6-15)25(21,22)16-7-8-17-18(13-16)24-12-4-11-23-17;/h1-3,5-8,13H,4,9-12,14,19H2;1H
InChIKeyMKWCKBMWSCKFKW-UHFFFAOYSA-N
XLogP2.42
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
N-(2-aminoethyl)-N-benzyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 120584317
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 120895832
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-(2-aminoethyl)-N-benzyl-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 120584192
N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 74614197
N,N-bis(furan-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32945228
2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 2109646
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178749
N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 120664232
N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120584247
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (CID 120584242) is N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is Cl.NCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The InChIKey is MKWCKBMWSCKFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.ClH/c19-9-10-20(14-15-5-2-1-3-6-15)25(21,22)16-7-8-17-18(13-16)24-12-4-11-23-17;/h1-3,5-8,13H,4,9-12,14,19H2;1H.
What are the key properties of N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 120584242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).