4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]

C21H24FN3O3S — CID 11200890

IUPAC4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]
SMILESO=S(=O)(c1ccccc1F)N1CC2(CCC2)Oc2c(N3CCNCC3)cccc21
InChIInChI=1S/C21H24FN3O3S/c22-16-5-1-2-8-19(16)29(26,27)25-15-21(9-4-10-21)28-20-17(6-3-7-18(20)25)24-13-11-23-12-14-24/h1-3,5-8,23H,4,9-15H2
InChIKeyFHFMCPGNOKGJIJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.75
Rot. Bonds3

About 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]

4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane] (PubChem CID 11200890) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane].

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]
PubChem CID11200890
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]
SMILESO=S(=O)(c1ccccc1F)N1CC2(CCC2)Oc2c(N3CCNCC3)cccc21
InChIInChI=1S/C21H24FN3O3S/c22-16-5-1-2-8-19(16)29(26,27)25-15-21(9-4-10-21)28-20-17(6-3-7-18(20)25)24-13-11-23-12-14-24/h1-3,5-8,23H,4,9-15H2
InChIKeyFHFMCPGNOKGJIJ-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane] (CID 11200890) is 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane].
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane] is O=S(=O)(c1ccccc1F)N1CC2(CCC2)Oc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]?
The InChIKey is FHFMCPGNOKGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-16-5-1-2-8-19(16)29(26,27)25-15-21(9-4-10-21)28-20-17(6-3-7-18(20)25)24-13-11-23-12-14-24/h1-3,5-8,23H,4,9-15H2.
What are the key properties of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]?
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane] has a molecular weight of 417.51 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane] is sourced from PubChem (CID 11200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).