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

C22H21FN2O3S — CID 118603108

IUPAC4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide
SMILESCc1cnc(-c2ccc(-c3ccccc3OC3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C22H21FN2O3S/c1-15-13-25-21(14-24-15)19-7-6-16(12-20(19)23)18-4-2-3-5-22(18)28-17-8-10-29(26,27)11-9-17/h2-7,12-14,17H,8-11H2,1H3
InChIKeyVYDKEEQCATZMBK-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.21
Rot. Bonds4

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

4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide (PubChem CID 118603108) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide
PubChem CID118603108
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide
SMILESCc1cnc(-c2ccc(-c3ccccc3OC3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C22H21FN2O3S/c1-15-13-25-21(14-24-15)19-7-6-16(12-20(19)23)18-4-2-3-5-22(18)28-17-8-10-29(26,27)11-9-17/h2-7,12-14,17H,8-11H2,1H3
InChIKeyVYDKEEQCATZMBK-UHFFFAOYSA-N
XLogP4.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.21
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]thiane 1,1-dioxide?
The IUPAC name of 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide (CID 118603108) is 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide is Cc1cnc(-c2ccc(-c3ccccc3OC3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide?
The InChIKey is VYDKEEQCATZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15-13-25-21(14-24-15)19-7-6-16(12-20(19)23)18-4-2-3-5-22(18)28-17-8-10-29(26,27)11-9-17/h2-7,12-14,17H,8-11H2,1H3.
What are the key properties of 4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide?
4-[2-[3-fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide has a molecular weight of 412.49 g/mol, XLogP of 4.21, 4 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]thiane 1,1-dioxide is sourced from PubChem (CID 118603108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).