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

C14H21ClN2O4S — CID 119986897

IUPACN-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCl.NCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C14H20N2O4S.ClH/c15-9-12(10-2-3-10)16-21(17,18)11-4-5-13-14(8-11)20-7-1-6-19-13;/h4-5,8,10,12,16H,1-3,6-7,9,15H2;1H
InChIKeyCPBVOFSKRIOKNS-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.29
Rot. Bonds5

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

N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (PubChem CID 119986897) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
PubChem CID119986897
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCl.NCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C14H20N2O4S.ClH/c15-9-12(10-2-3-10)16-21(17,18)11-4-5-13-14(8-11)20-7-1-6-19-13;/h4-5,8,10,12,16H,1-3,6-7,9,15H2;1H
InChIKeyCPBVOFSKRIOKNS-UHFFFAOYSA-N
XLogP1.29
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119986951
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-(2-amino-1-cyclopentylethyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120585234
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
N-(2-amino-1-cyclopentylethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 120585133
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(2-amino-1-cyclopropylethyl)-3-chloro-4-methylbenzenesulfonamide
CID 119986768
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 29431829
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328
N-(2-amino-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119613440
4-N-(2-amino-1-cyclopropylethyl)-1-N-cyclopropylbenzene-1,4-disulfonamide
CID 119986909
N-(2-amino-1-cyclopropylethyl)-4-tert-butylbenzenesulfonamide
CID 65188828

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (CID 119986897) is N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is Cl.NCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The InChIKey is CPBVOFSKRIOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c15-9-12(10-2-3-10)16-21(17,18)11-4-5-13-14(8-11)20-7-1-6-19-13;/h4-5,8,10,12,16H,1-3,6-7,9,15H2;1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119986897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).