N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide

C20H18FN3O4S — CID 53073569

IUPACN-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
SMILESCc1cccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H18FN3O4S/c1-14-3-2-4-17(11-14)29(27,28)19-9-10-20(26)24(23-19)13-18(25)22-12-15-5-7-16(21)8-6-15/h2-11H,12-13H2,1H3,(H,22,25)
InChIKeyYYCWKVZGUZIABM-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.84
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide (PubChem CID 53073569) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
PubChem CID53073569
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
SMILESCc1cccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H18FN3O4S/c1-14-3-2-4-17(11-14)29(27,28)19-9-10-20(26)24(23-19)13-18(25)22-12-15-5-7-16(21)8-6-15/h2-11H,12-13H2,1H3,(H,22,25)
InChIKeyYYCWKVZGUZIABM-UHFFFAOYSA-N
XLogP1.84
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide (CID 53073569) is N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide is Cc1cccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The InChIKey is YYCWKVZGUZIABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-14-3-2-4-17(11-14)29(27,28)19-9-10-20(26)24(23-19)13-18(25)22-12-15-5-7-16(21)8-6-15/h2-11H,12-13H2,1H3,(H,22,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide has a molecular weight of 415.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[3-(3-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 53073569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).