4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide

C23H23FN2O3S — CID 118603109

IUPAC4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide
SMILESCc1cnc(-c2ccc(-c3ccccc3OCC3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C23H23FN2O3S/c1-16-13-26-22(14-25-16)20-7-6-18(12-21(20)24)19-4-2-3-5-23(19)29-15-17-8-10-30(27,28)11-9-17/h2-7,12-14,17H,8-11,15H2,1H3
InChIKeyQPSQHWVPTDTVHN-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.46
Rot. Bonds5

About 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide

4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide (PubChem CID 118603109) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide
PubChem CID118603109
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide
SMILESCc1cnc(-c2ccc(-c3ccccc3OCC3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C23H23FN2O3S/c1-16-13-26-22(14-25-16)20-7-6-18(12-21(20)24)19-4-2-3-5-23(19)29-15-17-8-10-30(27,28)11-9-17/h2-7,12-14,17H,8-11,15H2,1H3
InChIKeyQPSQHWVPTDTVHN-UHFFFAOYSA-N
XLogP4.46
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide (CID 118603109) is 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide is Cc1cnc(-c2ccc(-c3ccccc3OCC3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide?
The InChIKey is QPSQHWVPTDTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-16-13-26-22(14-25-16)20-7-6-18(12-21(20)24)19-4-2-3-5-23(19)29-15-17-8-10-30(27,28)11-9-17/h2-7,12-14,17H,8-11,15H2,1H3.
What are the key properties of 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide?
4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide has a molecular weight of 426.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 118603109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).