9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H20BrFN2O4S — CID 69081813

IUPAC9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(Br)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C17H20BrFN2O4S/c18-12-1-4-15(14(19)9-12)26(23,24)20-7-5-17(6-8-20)11-21(13-2-3-13)16(22)10-25-17/h1,4,9,13H,2-3,5-8,10-11H2
InChIKeyBPUWROUHPLAMFL-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.13
Rot. Bonds3

About 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69081813) has the molecular formula C17H20BrFN2O4S and a molecular weight of 447.33 g/mol. Its IUPAC name is 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69081813
Molecular FormulaC17H20BrFN2O4S
Molecular Weight447.33 g/mol
Exact Mass446.03
IUPAC Name9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(Br)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C17H20BrFN2O4S/c18-12-1-4-15(14(19)9-12)26(23,24)20-7-5-17(6-8-20)11-21(13-2-3-13)16(22)10-25-17/h1,4,9,13H,2-3,5-8,10-11H2
InChIKeyBPUWROUHPLAMFL-UHFFFAOYSA-N
XLogP2.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-9-[2-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084567
4-cyclopropyl-9-[2-fluoro-4-(1H-indol-6-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69093855
1-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 116528277
9-[(4-bromo-2,6-difluorophenyl)methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecane-3,10-dione
CID 89486709
4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69085061
9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084271
4-(4-bromo-2-fluorophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 116528119
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69093041
(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 90021561
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 116528707

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69081813) is 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3ccc(Br)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BPUWROUHPLAMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O4S/c18-12-1-4-15(14(19)9-12)26(23,24)20-7-5-17(6-8-20)11-21(13-2-3-13)16(22)10-25-17/h1,4,9,13H,2-3,5-8,10-11H2.
What are the key properties of 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 447.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69081813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).