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

C21H24N4O6S — CID 15675910

IUPACN-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
SMILESCN(Cc1ccc2cc([N+](=O)[O-])ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H24N4O6S/c1-24(12-17-4-3-15-11-18(25(27)28)7-10-21(15)22-17)13-19(26)14-31-20-8-5-16(6-9-20)23-32(2,29)30/h3-11,19,23,26H,12-14H2,1-2H3
InChIKeyAZXCSTIXKQJOPI-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.39
Rot. Bonds10

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

N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide (PubChem CID 15675910) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
PubChem CID15675910
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
SMILESCN(Cc1ccc2cc([N+](=O)[O-])ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H24N4O6S/c1-24(12-17-4-3-15-11-18(25(27)28)7-10-21(15)22-17)13-19(26)14-31-20-8-5-16(6-9-20)23-32(2,29)30/h3-11,19,23,26H,12-14H2,1-2H3
InChIKeyAZXCSTIXKQJOPI-UHFFFAOYSA-N
XLogP2.39
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
CID 15675921
N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
CID 19913049
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid
CID 110168560
N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 139719816
1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
CID 154840817
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 68951481
tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride
CID 110168539

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide (CID 15675910) is N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide is CN(Cc1ccc2cc([N+](=O)[O-])ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
The InChIKey is AZXCSTIXKQJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-24(12-17-4-3-15-11-18(25(27)28)7-10-21(15)22-17)13-19(26)14-31-20-8-5-16(6-9-20)23-32(2,29)30/h3-11,19,23,26H,12-14H2,1-2H3.
What are the key properties of N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide has a molecular weight of 460.51 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15675910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).