2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C23H24FN3O4S2 — CID 129016115

IUPAC2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(-c2ccc(S(C)(=O)=O)nn2)cc1F
InChIInChI=1S/C23H24FN3O4S2/c1-16-8-12-22(17-6-4-3-5-7-17)33(30,31)27(16)15-19-10-9-18(14-20(19)24)21-11-13-23(26-25-21)32(2,28)29/h3-7,9-11,13-14,16,22H,8,12,15H2,1-2H3
InChIKeyLGQDYPSJYPUJIE-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.74
Rot. Bonds5

About 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 129016115) has the molecular formula C23H24FN3O4S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID129016115
Molecular FormulaC23H24FN3O4S2
Molecular Weight489.59 g/mol
Exact Mass489.12
IUPAC Name2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(-c2ccc(S(C)(=O)=O)nn2)cc1F
InChIInChI=1S/C23H24FN3O4S2/c1-16-8-12-22(17-6-4-3-5-7-17)33(30,31)27(16)15-19-10-9-18(14-20(19)24)21-11-13-23(26-25-21)32(2,28)29/h3-7,9-11,13-14,16,22H,8,12,15H2,1-2H3
InChIKeyLGQDYPSJYPUJIE-UHFFFAOYSA-N
XLogP3.74
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 129016115) is 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(-c2ccc(S(C)(=O)=O)nn2)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is LGQDYPSJYPUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S2/c1-16-8-12-22(17-6-4-3-5-7-17)33(30,31)27(16)15-19-10-9-18(14-20(19)24)21-11-13-23(26-25-21)32(2,28)29/h3-7,9-11,13-14,16,22H,8,12,15H2,1-2H3.
What are the key properties of 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 489.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(6-methylsulfonylpyridazin-3-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 129016115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).