4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide

C22H19FN4O4S2 — CID 90314480

IUPAC4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1
InChIInChI=1S/C22H19FN4O4S2/c23-18-13-15(5-6-17(18)20-14-25-22-19(26-20)7-8-24-22)16-3-1-2-4-21(16)33(30,31)27-9-11-32(28,29)12-10-27/h1-8,13-14H,9-12H2,(H,24,25)
InChIKeyQLTONFSVGUIPAQ-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.85
Rot. Bonds4

About 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide

4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide (PubChem CID 90314480) has the molecular formula C22H19FN4O4S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
PubChem CID90314480
Molecular FormulaC22H19FN4O4S2
Molecular Weight486.55 g/mol
Exact Mass486.08
IUPAC Name4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1
InChIInChI=1S/C22H19FN4O4S2/c23-18-13-15(5-6-17(18)20-14-25-22-19(26-20)7-8-24-22)16-3-1-2-4-21(16)33(30,31)27-9-11-32(28,29)12-10-27/h1-8,13-14H,9-12H2,(H,24,25)
InChIKeyQLTONFSVGUIPAQ-UHFFFAOYSA-N
XLogP2.85
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide (CID 90314480) is 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1.
What is the InChIKey of 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is QLTONFSVGUIPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S2/c23-18-13-15(5-6-17(18)20-14-25-22-19(26-20)7-8-24-22)16-3-1-2-4-21(16)33(30,31)27-9-11-32(28,29)12-10-27/h1-8,13-14H,9-12H2,(H,24,25).
What are the key properties of 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 486.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 90314480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).