7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one

C17H22F2N2O3S — CID 45206124

IUPAC7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C17H22F2N2O3S/c1-2-25(23,24)21-9-7-17(12-21)6-3-8-20(16(17)22)11-13-4-5-14(18)15(19)10-13/h4-5,10H,2-3,6-9,11-12H2,1H3
InChIKeyWPJKMBPZYAGBIH-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.13
Rot. Bonds4

About 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one

7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45206124) has the molecular formula C17H22F2N2O3S and a molecular weight of 372.44 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45206124
Molecular FormulaC17H22F2N2O3S
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C17H22F2N2O3S/c1-2-25(23,24)21-9-7-17(12-21)6-3-8-20(16(17)22)11-13-4-5-14(18)15(19)10-13/h4-5,10H,2-3,6-9,11-12H2,1H3
InChIKeyWPJKMBPZYAGBIH-UHFFFAOYSA-N
XLogP2.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-{3-[benzyl(methyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3240860
N-{3-[benzyl(butyl)amino]propyl}-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 3244924
N-{2-[benzyl(methyl)amino]ethyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3245725
N-{3-[benzyl(methyl)amino]propyl}-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 3242325
N-{2-[benzyl(methyl)amino]ethyl}-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 3243104
N-[(4-fluorophenyl)methyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 3319672
2-(Cyclopentylmethyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45171090
N-cyclopropylsulfonyl-1-(2,6-difluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 46948108
N-cyclopropylsulfonyl-1-(2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 46948621
N-cyclopropylsulfonyl-1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxamide
CID 46948681
1-(2-fluorobenzoyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
CID 49778336
3-methyl-N-propylsulfonyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide
CID 49790594

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one (CID 45206124) is 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one is CCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is WPJKMBPZYAGBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3S/c1-2-25(23,24)21-9-7-17(12-21)6-3-8-20(16(17)22)11-13-4-5-14(18)15(19)10-13/h4-5,10H,2-3,6-9,11-12H2,1H3.
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 372.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-2-ethylsulfonyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45206124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).