N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide

C20H21N3O5S — CID 90033268

IUPACN-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide
SMILESCOCc1cc(=O)[nH]nc1-c1cc(N(C)S(C)(=O)=O)ccc1Oc1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-23(29(3,25)26)15-9-10-18(28-16-7-5-4-6-8-16)17(12-15)20-14(13-27-2)11-19(24)21-22-20/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyHWPUGEOUHGHPNK-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.77
Rot. Bonds7

About N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide

N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide (PubChem CID 90033268) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide
PubChem CID90033268
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide
SMILESCOCc1cc(=O)[nH]nc1-c1cc(N(C)S(C)(=O)=O)ccc1Oc1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-23(29(3,25)26)15-9-10-18(28-16-7-5-4-6-8-16)17(12-15)20-14(13-27-2)11-19(24)21-22-20/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyHWPUGEOUHGHPNK-UHFFFAOYSA-N
XLogP2.77
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide (CID 90033268) is N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide is COCc1cc(=O)[nH]nc1-c1cc(N(C)S(C)(=O)=O)ccc1Oc1ccccc1.
What is the InChIKey of N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide?
The InChIKey is HWPUGEOUHGHPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-23(29(3,25)26)15-9-10-18(28-16-7-5-4-6-8-16)17(12-15)20-14(13-27-2)11-19(24)21-22-20/h4-12H,13H2,1-3H3,(H,21,24).
What are the key properties of N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide?
N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide has a molecular weight of 415.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(methoxymethyl)-6-oxo-1H-pyridazin-3-yl]-4-phenoxyphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90033268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).