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

C21H26N4O4S — CID 15723674

IUPACN-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
SMILESCc1nc2ccccc2nc1CN(C)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3
InChIKeyXQIWOORCQIUOJG-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.18
Rot. Bonds9

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

N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide (PubChem CID 15723674) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
PubChem CID15723674
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
SMILESCc1nc2ccccc2nc1CN(C)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3
InChIKeyXQIWOORCQIUOJG-UHFFFAOYSA-N
XLogP2.18
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide (CID 15723674) is N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide is Cc1nc2ccccc2nc1CN(C)CC(O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
The InChIKey is XQIWOORCQIUOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3.
What are the key properties of N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide?
N-[4-[2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 2.18, 9 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-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15723674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).