(2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

C23H28FN3O3S — CID 93143635

IUPAC(2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H28FN3O3S/c1-17(2)21-22(28)27(16-18-8-10-19(24)11-9-18)23(25-21)12-14-26(15-13-23)31(29,30)20-6-4-3-5-7-20/h3-11,17,21,25H,12-16H2,1-2H3/t21-/m0/s1
InChIKeyMAELUKXTWCCZTD-NRFANRHFSA-N
MW445.56 g/mol
LogP2.96
Rot. Bonds5

About (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93143635) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93143635
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name(2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H28FN3O3S/c1-17(2)21-22(28)27(16-18-8-10-19(24)11-9-18)23(25-21)12-14-26(15-13-23)31(29,30)20-6-4-3-5-7-20/h3-11,17,21,25H,12-16H2,1-2H3/t21-/m0/s1
InChIKeyMAELUKXTWCCZTD-NRFANRHFSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93143635) is (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is MAELUKXTWCCZTD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-17(2)21-22(28)27(16-18-8-10-19(24)11-9-18)23(25-21)12-14-26(15-13-23)31(29,30)20-6-4-3-5-7-20/h3-11,17,21,25H,12-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 445.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93143635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).