(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one

C22H26FN3O3S — CID 93145915

IUPAC(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C22H26FN3O3S/c1-16-21(27)26(17(2)18-6-4-3-5-7-18)22(24-16)12-14-25(15-13-22)30(28,29)20-10-8-19(23)9-11-20/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyYHBCYEZYWQKPBP-IRXDYDNUSA-N
MW431.53 g/mol
LogP2.89
Rot. Bonds4

About (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145915) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145915
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C22H26FN3O3S/c1-16-21(27)26(17(2)18-6-4-3-5-7-18)22(24-16)12-14-25(15-13-22)30(28,29)20-10-8-19(23)9-11-20/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyYHBCYEZYWQKPBP-IRXDYDNUSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145331
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
1-[(1R)-1-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747278
8-(4-fluorophenyl)sulfonyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110504335
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]methanamine
CID 67504617
4,4-difluoro-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 178050421
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145418
ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 143985374

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145915) is (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one is C[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N([C@@H](C)c2ccccc2)C1=O.
What is the InChIKey of (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is YHBCYEZYWQKPBP-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-16-21(27)26(17(2)18-6-4-3-5-7-18)22(24-16)12-14-25(15-13-22)30(28,29)20-10-8-19(23)9-11-20/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 431.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).