2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one

C21H24FN3O3S — CID 131647756

IUPAC2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C21H24FN3O3S/c1-23-13-20(26)25(19-9-5-8-18(22)12-19)16-21(23)10-11-24(15-21)29(27,28)14-17-6-3-2-4-7-17/h2-9,12H,10-11,13-16H2,1H3
InChIKeyQBDWVXSMXFBYHH-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.08
Rot. Bonds4

About 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one

2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 131647756) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID131647756
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C21H24FN3O3S/c1-23-13-20(26)25(19-9-5-8-18(22)12-19)16-21(23)10-11-24(15-21)29(27,28)14-17-6-3-2-4-7-17/h2-9,12H,10-11,13-16H2,1H3
InChIKeyQBDWVXSMXFBYHH-UHFFFAOYSA-N
XLogP2.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131642895
(5S)-9-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373517
6-methyl-2-(2-methylpropylsulfonyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131649005
2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843920
(5R)-9-(3-fluorophenyl)-2-(furan-3-ylmethyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373508
(5R)-2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373562
9-(3-fluorophenyl)-2-(furan-2-carbonyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131657226
(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373509
9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155854451
(5R)-9-(3-fluorophenyl)-6-methyl-2-(naphthalene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373560
(5R)-2-[2-(3-fluorophenyl)acetyl]-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373640
9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155857624

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one (CID 131647756) is 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one is CN1CC(=O)N(c2cccc(F)c2)CC12CCN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is QBDWVXSMXFBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-23-13-20(26)25(19-9-5-8-18(22)12-19)16-21(23)10-11-24(15-21)29(27,28)14-17-6-3-2-4-7-17/h2-9,12H,10-11,13-16H2,1H3.
What are the key properties of 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 417.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 131647756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).