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

C22H28N4O6S2 — CID 15675912

IUPACN-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide
SMILESCN(Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H28N4O6S2/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
InChIKeyKHMIHYSHLZKDBZ-UHFFFAOYSA-N
MW508.62 g/mol
LogP1.85
Rot. Bonds11

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

N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide (PubChem CID 15675912) has the molecular formula C22H28N4O6S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide
PubChem CID15675912
Molecular FormulaC22H28N4O6S2
Molecular Weight508.62 g/mol
Exact Mass508.15
IUPAC NameN-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide
SMILESCN(Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H28N4O6S2/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
InChIKeyKHMIHYSHLZKDBZ-UHFFFAOYSA-N
XLogP1.85
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 51.85
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?
The IUPAC name of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide (CID 15675912) is N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide is CN(Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)CC(O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide?
The InChIKey is KHMIHYSHLZKDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S2/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.
What are the key properties of N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide?
N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide has a molecular weight of 508.62 g/mol, XLogP of 1.85, 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 is sourced from PubChem (CID 15675912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).