8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C14H16BrFN2O4S — CID 166330452

IUPAC8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(S(=O)(=O)c3cc(F)ccc3Br)CC2)OC1=O
InChIInChI=1S/C14H16BrFN2O4S/c1-17-9-14(22-13(17)19)4-6-18(7-5-14)23(20,21)12-8-10(16)2-3-11(12)15/h2-3,8H,4-7,9H2,1H3
InChIKeyLBPJKNRVKQEVKM-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.19
Rot. Bonds2

About 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 166330452) has the molecular formula C14H16BrFN2O4S and a molecular weight of 407.26 g/mol. Its IUPAC name is 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID166330452
Molecular FormulaC14H16BrFN2O4S
Molecular Weight407.26 g/mol
Exact Mass406.00
IUPAC Name8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(S(=O)(=O)c3cc(F)ccc3Br)CC2)OC1=O
InChIInChI=1S/C14H16BrFN2O4S/c1-17-9-14(22-13(17)19)4-6-18(7-5-14)23(20,21)12-8-10(16)2-3-11(12)15/h2-3,8H,4-7,9H2,1H3
InChIKeyLBPJKNRVKQEVKM-UHFFFAOYSA-N
XLogP2.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 166330452) is 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1CC2(CCN(S(=O)(=O)c3cc(F)ccc3Br)CC2)OC1=O.
What is the InChIKey of 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is LBPJKNRVKQEVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O4S/c1-17-9-14(22-13(17)19)4-6-18(7-5-14)23(20,21)12-8-10(16)2-3-11(12)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 407.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 166330452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).