N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride

C22H30ClN3O4S — CID 67839710

IUPACN-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCc1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2.Cl
InChIInChI=1S/C22H29N3O4S.ClH/c1-16-4-10-20(19-9-11-21(26)23-22(16)19)29-15-14-25(2)13-12-17-5-7-18(8-6-17)24-30(3,27)28;/h4-8,10,24H,9,11-15H2,1-3H3,(H,23,26);1H
InChIKeyYJABTRSITKATNY-UHFFFAOYSA-N
MW468.02 g/mol
LogP3.23
Rot. Bonds9

About N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride

N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 67839710) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID67839710
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC NameN-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCc1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2.Cl
InChIInChI=1S/C22H29N3O4S.ClH/c1-16-4-10-20(19-9-11-21(26)23-22(16)19)29-15-14-25(2)13-12-17-5-7-18(8-6-17)24-30(3,27)28;/h4-8,10,24H,9,11-15H2,1-3H3,(H,23,26);1H
InChIKeyYJABTRSITKATNY-UHFFFAOYSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride (CID 67839710) is N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride is Cc1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2.Cl.
What is the InChIKey of N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is YJABTRSITKATNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.ClH/c1-16-4-10-20(19-9-11-21(26)23-22(16)19)29-15-14-25(2)13-12-17-5-7-18(8-6-17)24-30(3,27)28;/h4-8,10,24H,9,11-15H2,1-3H3,(H,23,26);1H.
What are the key properties of N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride?
N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 67839710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).