N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride

C23H29ClN2O5S2 — CID 22111247

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c4c(sc3c2)CCCC4)ccc1O.Cl
InChIInChI=1S/C23H28N2O5S2.ClH/c1-32(28,29)25-19-12-15(6-9-20(19)26)21(27)14-24-10-11-30-16-7-8-18-17-4-2-3-5-22(17)31-23(18)13-16;/h6-9,12-13,21,24-27H,2-5,10-11,14H2,1H3;1H
InChIKeyINJKAZMJPHULGW-UHFFFAOYSA-N
MW513.08 g/mol
LogP3.98
Rot. Bonds9

About N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride

N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 22111247) has the molecular formula C23H29ClN2O5S2 and a molecular weight of 513.08 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID22111247
Molecular FormulaC23H29ClN2O5S2
Molecular Weight513.08 g/mol
Exact Mass512.12
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c4c(sc3c2)CCCC4)ccc1O.Cl
InChIInChI=1S/C23H28N2O5S2.ClH/c1-32(28,29)25-19-12-15(6-9-20(19)26)21(27)14-24-10-11-30-16-7-8-18-17-4-2-3-5-22(17)31-23(18)13-16;/h6-9,12-13,21,24-27H,2-5,10-11,14H2,1H3;1H
InChIKeyINJKAZMJPHULGW-UHFFFAOYSA-N
XLogP3.98
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111254
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
CID 23134114
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 12044239
2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
CID 172685651

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride (CID 22111247) is N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c4c(sc3c2)CCCC4)ccc1O.Cl.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is INJKAZMJPHULGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2.ClH/c1-32(28,29)25-19-12-15(6-9-20(19)26)21(27)14-24-10-11-30-16-7-8-18-17-4-2-3-5-22(17)31-23(18)13-16;/h6-9,12-13,21,24-27H,2-5,10-11,14H2,1H3;1H.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 513.08 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 22111247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).