N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride

C21H25ClFN3O4S — CID 19913049

IUPACN-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CNCCc2ccc3cc(F)ccc3n2)cc1.Cl
InChIInChI=1S/C21H24FN3O4S.ClH/c1-30(27,28)25-18-5-7-20(8-6-18)29-14-19(26)13-23-11-10-17-4-2-15-12-16(22)3-9-21(15)24-17;/h2-9,12,19,23,25-26H,10-11,13-14H2,1H3;1H
InChIKeyFFTDWSVYHYUCPD-UHFFFAOYSA-N
MW469.97 g/mol
LogP2.74
Rot. Bonds10

About N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride

N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 19913049) has the molecular formula C21H25ClFN3O4S and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
PubChem CID19913049
Molecular FormulaC21H25ClFN3O4S
Molecular Weight469.97 g/mol
Exact Mass469.12
IUPAC NameN-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CNCCc2ccc3cc(F)ccc3n2)cc1.Cl
InChIInChI=1S/C21H24FN3O4S.ClH/c1-30(27,28)25-18-5-7-20(8-6-18)29-14-19(26)13-23-11-10-17-4-2-15-12-16(22)3-9-21(15)24-17;/h2-9,12,19,23,25-26H,10-11,13-14H2,1H3;1H
InChIKeyFFTDWSVYHYUCPD-UHFFFAOYSA-N
XLogP2.74
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
CID 67917335
N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide
CID 15675912
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67250300
N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
CID 15675921
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
CID 15675910
N-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909620
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67252555
N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 68957428

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride (CID 19913049) is N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(OCC(O)CNCCc2ccc3cc(F)ccc3n2)cc1.Cl.
What is the InChIKey of N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is FFTDWSVYHYUCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S.ClH/c1-30(27,28)25-18-5-7-20(8-6-18)29-14-19(26)13-23-11-10-17-4-2-15-12-16(22)3-9-21(15)24-17;/h2-9,12,19,23,25-26H,10-11,13-14H2,1H3;1H.
What are the key properties of N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride?
N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 469.97 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 19913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).