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

C21H22F2N2O4S — CID 66901774

IUPAC3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)cc1
InChIInChI=1S/C21H22F2N2O4S/c1-15-2-5-17(6-3-15)30(27,28)25-10-8-21(9-11-25)14-24(20(26)29-21)13-16-4-7-18(22)19(23)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyUDTBEUCWUZTKDU-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.45
Rot. Bonds4

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

3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901774) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901774
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)cc1
InChIInChI=1S/C21H22F2N2O4S/c1-15-2-5-17(6-3-15)30(27,28)25-10-8-21(9-11-25)14-24(20(26)29-21)13-16-4-7-18(22)19(23)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyUDTBEUCWUZTKDU-UHFFFAOYSA-N
XLogP3.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901860
3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901945
5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 15940356
3-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 15942086
8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901759
8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 15940643
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
3-[(3,4-difluorophenyl)methyl]-8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901998
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902085
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166330450

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901774) is 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)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)c(F)c2)C(=O)O3)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is UDTBEUCWUZTKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-15-2-5-17(6-3-15)30(27,28)25-10-8-21(9-11-25)14-24(20(26)29-21)13-16-4-7-18(22)19(23)12-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 436.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).