4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C20H17FN4O3S — CID 46797847

IUPAC4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESO=S(=O)(c1ccccc1F)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C20H17FN4O3S/c21-15-6-2-4-8-17(15)29(26,27)25-11-9-24(10-12-25)20-19-18(22-13-23-20)14-5-1-3-7-16(14)28-19/h1-8,13H,9-12H2
InChIKeyDGKKYVCBHODDDJ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.03
Rot. Bonds3

About 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 46797847) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID46797847
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESO=S(=O)(c1ccccc1F)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C20H17FN4O3S/c21-15-6-2-4-8-17(15)29(26,27)25-11-9-24(10-12-25)20-19-18(22-13-23-20)14-5-1-3-7-16(14)28-19/h1-8,13H,9-12H2
InChIKeyDGKKYVCBHODDDJ-UHFFFAOYSA-N
XLogP3.03
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 46797847) is 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is O=S(=O)(c1ccccc1F)N1CCN(c2ncnc3c2oc2ccccc23)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is DGKKYVCBHODDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c21-15-6-2-4-8-17(15)29(26,27)25-11-9-24(10-12-25)20-19-18(22-13-23-20)14-5-1-3-7-16(14)28-19/h1-8,13H,9-12H2.
What are the key properties of 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 412.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 46797847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).