N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride

C14H22BrClN2O4S — CID 119981178

IUPACN-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc2c(cc1Br)OCCO2.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-3-14(4-2,9-16)17-22(18,19)13-8-12-11(7-10(13)15)20-5-6-21-12;/h7-8,17H,3-6,9,16H2,1-2H3;1H
InChIKeyHBMVVVBPMFYVCZ-UHFFFAOYSA-N
MW429.76 g/mol
LogP2.44
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride (PubChem CID 119981178) has the molecular formula C14H22BrClN2O4S and a molecular weight of 429.76 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
PubChem CID119981178
Molecular FormulaC14H22BrClN2O4S
Molecular Weight429.76 g/mol
Exact Mass428.02
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc2c(cc1Br)OCCO2.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-3-14(4-2,9-16)17-22(18,19)13-8-12-11(7-10(13)15)20-5-6-21-12;/h7-8,17H,3-6,9,16H2,1-2H3;1H
InChIKeyHBMVVVBPMFYVCZ-UHFFFAOYSA-N
XLogP2.44
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride (CID 119981178) is N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1cc2c(cc1Br)OCCO2.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
The InChIKey is HBMVVVBPMFYVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S.ClH/c1-3-14(4-2,9-16)17-22(18,19)13-8-12-11(7-10(13)15)20-5-6-21-12;/h7-8,17H,3-6,9,16H2,1-2H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride has a molecular weight of 429.76 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119981178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).