2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one

C21H23FN2O3S — CID 131641174

IUPAC2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(CS(=O)(=O)N2CCC3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-16-2-4-17(5-3-16)13-28(26,27)23-11-10-21(14-23)12-20(25)24(15-21)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3
InChIKeyLEHMDYCRVMZFLV-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.09
Rot. Bonds4

About 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one

2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 131641174) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID131641174
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(CS(=O)(=O)N2CCC3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-16-2-4-17(5-3-16)13-28(26,27)23-11-10-21(14-23)12-20(25)24(15-21)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3
InChIKeyLEHMDYCRVMZFLV-UHFFFAOYSA-N
XLogP3.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-8-[(4-methylphenyl)methylsulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70770192
6-(4-methylphenyl)-6-azaspiro[2.5]octan-7-one
CID 144760105
2-(4-fluorophenyl)-7-(3-fluoropropanoyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131691070
2-(4-methylphenyl)-7-(2-phenylacetyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 134070621
8-[(4-fluorophenyl)methylsulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 35398957
8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110713863
7-(2-methoxyacetyl)-2-(4-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 134073060
7-(2-cyclopropylacetyl)-2-(4-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131652638
7-(1-fluorocyclobutanecarbonyl)-2-(4-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131682245
1-[(4-fluorophenyl)methylsulfonyl]-N,4-dimethylpiperidin-4-amine
CID 115304816
4-[(4-fluorophenyl)methylsulfonyl]-1-phenylpiperazin-2-one
CID 110708459
2-(3-fluorophenyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131660592

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 131641174) is 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(CS(=O)(=O)N2CCC3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is LEHMDYCRVMZFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-16-2-4-17(5-3-16)13-28(26,27)23-11-10-21(14-23)12-20(25)24(15-21)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one?
2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 402.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 131641174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).