N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride

C22H29ClN4O6S2 — CID 67917335

IUPACN-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCN(Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C22H28N4O6S2.ClH/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19;/h4-12,20,24-25,27H,13-15H2,1-3H3;1H
InChIKeyZBUXHGLQSPSOFD-UHFFFAOYSA-N
MW545.08 g/mol
LogP2.27
Rot. Bonds11

About N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride

N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 67917335) has the molecular formula C22H29ClN4O6S2 and a molecular weight of 545.08 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
PubChem CID67917335
Molecular FormulaC22H29ClN4O6S2
Molecular Weight545.08 g/mol
Exact Mass544.12
IUPAC NameN-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCN(Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C22H28N4O6S2.ClH/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19;/h4-12,20,24-25,27H,13-15H2,1-3H3;1H
InChIKeyZBUXHGLQSPSOFD-UHFFFAOYSA-N
XLogP2.27
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride (CID 67917335) is N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride is CN(Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is ZBUXHGLQSPSOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S2.ClH/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19;/h4-12,20,24-25,27H,13-15H2,1-3H3;1H.
What are the key properties of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 67917335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).