N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide

C22H27N3O5S — CID 15675921

IUPACN-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
SMILESCOc1ccc2nc(CN(C)CC(O)COc3ccc(NS(C)(=O)=O)cc3)ccc2c1
InChIInChI=1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3
InChIKeyZBTLKBASCRAUID-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.49
Rot. Bonds10

About N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide

N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide (PubChem CID 15675921) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
PubChem CID15675921
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
SMILESCOc1ccc2nc(CN(C)CC(O)COc3ccc(NS(C)(=O)=O)cc3)ccc2c1
InChIInChI=1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3
InChIKeyZBTLKBASCRAUID-UHFFFAOYSA-N
XLogP2.49
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide
CID 15675912
N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
CID 67917335
N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
CID 15675910
N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
CID 19913049
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 15072509
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-naphthalen-2-yloxypropan-2-ol
CID 16553388
N-[4-[(2R)-2-hydroxy-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]propoxy]phenyl]acetamide
CID 36970741
(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol
CID 99928103
3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol
CID 77080268
N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride
CID 68955392
(6-methoxyquinolin-2-yl)methylphosphonic acid
CID 67774367

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide (CID 15675921) is N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide is COc1ccc2nc(CN(C)CC(O)COc3ccc(NS(C)(=O)=O)cc3)ccc2c1.
What is the InChIKey of N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide?
The InChIKey is ZBTLKBASCRAUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3.
What are the key properties of N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide?
N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15675921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).