10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C17H23F3N2O5S — CID 155840796

IUPAC10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(S(=O)(=O)c3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-16-8-7-15(11-16)12-17(9-10-20-13-15)21(18,19)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6H,7-13H2,1H3;(H,6,7)
InChIKeyHDSRBSMVFLSQJV-UHFFFAOYSA-N
MW424.44 g/mol
LogP1.66
Rot. Bonds2

About 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155840796) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155840796
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(S(=O)(=O)c3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-16-8-7-15(11-16)12-17(9-10-20-13-15)21(18,19)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6H,7-13H2,1H3;(H,6,7)
InChIKeyHDSRBSMVFLSQJV-UHFFFAOYSA-N
XLogP1.66
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155840796) is 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is CN1CCC2(COCCN(S(=O)(=O)c3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is HDSRBSMVFLSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.C2HF3O2/c1-16-8-7-15(11-16)12-17(9-10-20-13-15)21(18,19)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6H,7-13H2,1H3;(H,6,7).
What are the key properties of 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 424.44 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).