3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

C23H27FN2O4S — CID 129186399

IUPAC3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)CCc2cccc(F)c2)C3)cc1
InChIInChI=1S/C23H27FN2O4S/c1-30-20-6-8-21(9-7-20)31(28,29)26-13-11-23(12-14-26)16-25(17-23)22(27)10-5-18-3-2-4-19(24)15-18/h2-4,6-9,15H,5,10-14,16-17H2,1H3
InChIKeyPBTNLIFXJFJPFB-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.08
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one (PubChem CID 129186399) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
PubChem CID129186399
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)CCc2cccc(F)c2)C3)cc1
InChIInChI=1S/C23H27FN2O4S/c1-30-20-6-8-21(9-7-20)31(28,29)26-13-11-23(12-14-26)16-25(17-23)22(27)10-5-18-3-2-4-19(24)15-18/h2-4,6-9,15H,5,10-14,16-17H2,1H3
InChIKeyPBTNLIFXJFJPFB-UHFFFAOYSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one (CID 129186399) is 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)CCc2cccc(F)c2)C3)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one?
The InChIKey is PBTNLIFXJFJPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-30-20-6-8-21(9-7-20)31(28,29)26-13-11-23(12-14-26)16-25(17-23)22(27)10-5-18-3-2-4-19(24)15-18/h2-4,6-9,15H,5,10-14,16-17H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one?
3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one has a molecular weight of 446.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one is sourced from PubChem (CID 129186399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).