9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane

C24H26F6N2O2S — CID 3235091

IUPAC9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C24H26F6N2O2S/c25-23(26,27)19-13-18(14-20(15-19)24(28,29)30)16-31-10-4-7-22(17-31)8-11-32(12-9-22)35(33,34)21-5-2-1-3-6-21/h1-3,5-6,13-15H,4,7-12,16-17H2
InChIKeyRMBKGJHJADFMNO-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.79
Rot. Bonds4

About 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane

9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 3235091) has the molecular formula C24H26F6N2O2S and a molecular weight of 520.54 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane
PubChem CID3235091
Molecular FormulaC24H26F6N2O2S
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C24H26F6N2O2S/c25-23(26,27)19-13-18(14-20(15-19)24(28,29)30)16-31-10-4-7-22(17-31)8-11-32(12-9-22)35(33,34)21-5-2-1-3-6-21/h1-3,5-6,13-15H,4,7-12,16-17H2
InChIKeyRMBKGJHJADFMNO-UHFFFAOYSA-N
XLogP5.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane (CID 3235091) is 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is RMBKGJHJADFMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O2S/c25-23(26,27)19-13-18(14-20(15-19)24(28,29)30)16-31-10-4-7-22(17-31)8-11-32(12-9-22)35(33,34)21-5-2-1-3-6-21/h1-3,5-6,13-15H,4,7-12,16-17H2.
What are the key properties of 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane?
9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 520.54 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3235091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).