5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride

C18H23ClN2O6S — CID 23347149

IUPAC5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride
SMILESCC(NCC(O)c1ccc(O)c(S(N)(=O)=O)c1)C1COc2ccccc2O1.Cl
InChIInChI=1S/C18H22N2O6S.ClH/c1-11(17-10-25-15-4-2-3-5-16(15)26-17)20-9-14(22)12-6-7-13(21)18(8-12)27(19,23)24;/h2-8,11,14,17,20-22H,9-10H2,1H3,(H2,19,23,24);1H
InChIKeyFWYDLKZGCQKQEM-UHFFFAOYSA-N
MW430.91 g/mol
LogP1.31
Rot. Bonds6

About 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride

5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride (PubChem CID 23347149) has the molecular formula C18H23ClN2O6S and a molecular weight of 430.91 g/mol. Its IUPAC name is 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride
PubChem CID23347149
Molecular FormulaC18H23ClN2O6S
Molecular Weight430.91 g/mol
Exact Mass430.10
IUPAC Name5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride
SMILESCC(NCC(O)c1ccc(O)c(S(N)(=O)=O)c1)C1COc2ccccc2O1.Cl
InChIInChI=1S/C18H22N2O6S.ClH/c1-11(17-10-25-15-4-2-3-5-16(15)26-17)20-9-14(22)12-6-7-13(21)18(8-12)27(19,23)24;/h2-8,11,14,17,20-22H,9-10H2,1H3,(H2,19,23,24);1H
InChIKeyFWYDLKZGCQKQEM-UHFFFAOYSA-N
XLogP1.31
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylpropan-1-amine;hydrochloride
CID 44655769
(2R)-N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-hydroxy-3-(propan-2-ylamino)propanamide
CID 163068888
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
CID 778794
(1R)-2-[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]-1-(4-fluorophenyl)ethanol
CID 99822644
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2853703
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
CID 7350978
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
CID 75365374

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride?
The IUPAC name of 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride (CID 23347149) is 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride is CC(NCC(O)c1ccc(O)c(S(N)(=O)=O)c1)C1COc2ccccc2O1.Cl.
What is the InChIKey of 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride?
The InChIKey is FWYDLKZGCQKQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S.ClH/c1-11(17-10-25-15-4-2-3-5-16(15)26-17)20-9-14(22)12-6-7-13(21)18(8-12)27(19,23)24;/h2-8,11,14,17,20-22H,9-10H2,1H3,(H2,19,23,24);1H.
What are the key properties of 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride?
5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride has a molecular weight of 430.91 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23347149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).