N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide

C21H25N3O5S — CID 18623473

IUPACN-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide
SMILESCCOc1cc(C2=NN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CC2)ccc1OC
InChIInChI=1S/C21H25N3O5S/c1-4-29-20-13-16(7-11-19(20)28-2)18-10-12-21(25)24(22-18)14-15-5-8-17(9-6-15)23-30(3,26)27/h5-9,11,13,23H,4,10,12,14H2,1-3H3
InChIKeyYAIONCUIWZHWIT-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.99
Rot. Bonds8

About N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide

N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide (PubChem CID 18623473) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide
PubChem CID18623473
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide
SMILESCCOc1cc(C2=NN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CC2)ccc1OC
InChIInChI=1S/C21H25N3O5S/c1-4-29-20-13-16(7-11-19(20)28-2)18-10-12-21(25)24(22-18)14-15-5-8-17(9-6-15)23-30(3,26)27/h5-9,11,13,23H,4,10,12,14H2,1-3H3
InChIKeyYAIONCUIWZHWIT-UHFFFAOYSA-N
XLogP2.99
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-methylpropanamide
CID 18623542
N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]propanamide
CID 18623336
2-[(3-aminophenyl)methyl]-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 18623335
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390
ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate
CID 174461782
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
N-cyclopentyl-4-[[3-(3-ethoxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
CID 18623553
N-[4-[[4-ethyl-3-[3-(fluoromethoxy)-4-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-oxopropanamide
CID 54321574
[4-[[6-(3-ethoxy-4-methoxyphenyl)-3-oxo-4,5-dihydro-2H-pyridin-2-yl]methyl]phenyl]urea
CID 150756483
2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide
CID 174461773
N-[4-[[3-(4-ethoxy-3-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54191312
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 59355871

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide (CID 18623473) is N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide is CCOc1cc(C2=NN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CC2)ccc1OC.
What is the InChIKey of N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is YAIONCUIWZHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-29-20-13-16(7-11-19(20)28-2)18-10-12-21(25)24(22-18)14-15-5-8-17(9-6-15)23-30(3,26)27/h5-9,11,13,23H,4,10,12,14H2,1-3H3.
What are the key properties of N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide?
N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 18623473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).