(5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane

C23H24F6N2O2S — CID 3235231

IUPAC(5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C23H24F6N2O2S/c24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)14-30-10-8-21(15-30)7-4-9-31(16-21)34(32,33)20-5-2-1-3-6-20/h1-3,5-6,11-13H,4,7-10,14-16H2/t21-/m0/s1
InChIKeyUDYPYYQWLAVWIG-NRFANRHFSA-N
MW506.51 g/mol
LogP5.40
Rot. Bonds4

About (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane

(5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane (PubChem CID 3235231) has the molecular formula C23H24F6N2O2S and a molecular weight of 506.51 g/mol. Its IUPAC name is (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane
PubChem CID3235231
Molecular FormulaC23H24F6N2O2S
Molecular Weight506.51 g/mol
Exact Mass506.15
IUPAC Name(5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C23H24F6N2O2S/c24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)14-30-10-8-21(15-30)7-4-9-31(16-21)34(32,33)20-5-2-1-3-6-20/h1-3,5-6,11-13H,4,7-10,14-16H2/t21-/m0/s1
InChIKeyUDYPYYQWLAVWIG-NRFANRHFSA-N
XLogP5.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane?
The IUPAC name of (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane (CID 3235231) is (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane is O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane?
The InChIKey is UDYPYYQWLAVWIG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F6N2O2S/c24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)14-30-10-8-21(15-30)7-4-9-31(16-21)34(32,33)20-5-2-1-3-6-20/h1-3,5-6,11-13H,4,7-10,14-16H2/t21-/m0/s1.
What are the key properties of (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane?
(5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane has a molecular weight of 506.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane is sourced from PubChem (CID 3235231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).