11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C22H25FN2O4S — CID 135109742

IUPAC11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESO=C1CCOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C22H25FN2O4S/c23-19-6-8-20(9-7-19)30(27,28)25-13-11-22(12-14-25)17-24(21(26)10-15-29-22)16-18-4-2-1-3-5-18/h1-9H,10-17H2
InChIKeyJNDKAZCGZBTFGS-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.80
Rot. Bonds4

About 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 135109742) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Name11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID135109742
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESO=C1CCOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C22H25FN2O4S/c23-19-6-8-20(9-7-19)30(27,28)25-13-11-22(12-14-25)17-24(21(26)10-15-29-22)16-18-4-2-1-3-5-18/h1-9H,10-17H2
InChIKeyJNDKAZCGZBTFGS-UHFFFAOYSA-N
XLogP2.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 134808971
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CID 1290580
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CID 60159792

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 135109742) is 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is O=C1CCOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1Cc1ccccc1.
What is the InChIKey of 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is JNDKAZCGZBTFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c23-19-6-8-20(9-7-19)30(27,28)25-13-11-22(12-14-25)17-24(21(26)10-15-29-22)16-18-4-2-1-3-5-18/h1-9H,10-17H2.
What are the key properties of 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 432.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-3-(4-fluorophenyl)sulfonyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 135109742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).