3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H23FN2O4S — CID 66902028

IUPAC3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(F)cc2)C(=O)O3)cc1
InChIInChI=1S/C21H23FN2O4S/c1-16-2-8-19(9-3-16)29(26,27)24-12-10-21(11-13-24)15-23(20(25)28-21)14-17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3
InChIKeyDGDAUWKHFCUUMH-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.31
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902028) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66902028
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(F)cc2)C(=O)O3)cc1
InChIInChI=1S/C21H23FN2O4S/c1-16-2-8-19(9-3-16)29(26,27)24-12-10-21(11-13-24)15-23(20(25)28-21)14-17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3
InChIKeyDGDAUWKHFCUUMH-UHFFFAOYSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902028) is 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(F)cc2)C(=O)O3)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DGDAUWKHFCUUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-16-2-8-19(9-3-16)29(26,27)24-12-10-21(11-13-24)15-23(20(25)28-21)14-17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 418.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66902028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).