N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide

C21H18N4O3S — CID 66714136

IUPACN-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1-c1cncnc1C
InChIInChI=1S/C21H18N4O3S/c1-14-18(12-22-13-24-14)17-9-8-16(11-19(17)28-2)25-29(26,27)20-7-3-5-15-6-4-10-23-21(15)20/h3-13,25H,1-2H3
InChIKeyASIZCFLZEUUXRR-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.81
Rot. Bonds5

About N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide

N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide (PubChem CID 66714136) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide
PubChem CID66714136
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1-c1cncnc1C
InChIInChI=1S/C21H18N4O3S/c1-14-18(12-22-13-24-14)17-9-8-16(11-19(17)28-2)25-29(26,27)20-7-3-5-15-6-4-10-23-21(15)20/h3-13,25H,1-2H3
InChIKeyASIZCFLZEUUXRR-UHFFFAOYSA-N
XLogP3.81
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide (CID 66714136) is N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1-c1cncnc1C.
What is the InChIKey of N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide?
The InChIKey is ASIZCFLZEUUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14-18(12-22-13-24-14)17-9-8-16(11-19(17)28-2)25-29(26,27)20-7-3-5-15-6-4-10-23-21(15)20/h3-13,25H,1-2H3.
What are the key properties of N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide?
N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide has a molecular weight of 406.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 66714136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).