1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one

C17H22FNO5S — CID 4173906

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H22FNO5S/c18-15-4-2-1-3-14(15)13-25(21,22)12-5-16(20)19-8-6-17(7-9-19)23-10-11-24-17/h1-4H,5-13H2
InChIKeyOJUDPQHKWQLXDX-UHFFFAOYSA-N
MW371.43 g/mol
LogP1.50
Rot. Bonds5

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one (PubChem CID 4173906) has the molecular formula C17H22FNO5S and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one
PubChem CID4173906
Molecular FormulaC17H22FNO5S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H22FNO5S/c18-15-4-2-1-3-14(15)13-25(21,22)12-5-16(20)19-8-6-17(7-9-19)23-10-11-24-17/h1-4H,5-13H2
InChIKeyOJUDPQHKWQLXDX-UHFFFAOYSA-N
XLogP1.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one (CID 4173906) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one is O=C(CCS(=O)(=O)Cc1ccccc1F)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
The InChIKey is OJUDPQHKWQLXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO5S/c18-15-4-2-1-3-14(15)13-25(21,22)12-5-16(20)19-8-6-17(7-9-19)23-10-11-24-17/h1-4H,5-13H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one has a molecular weight of 371.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one is sourced from PubChem (CID 4173906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).