(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C18H25F3N2O5S — CID 155849445

IUPAC(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(C)C[C@@]12COCCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-14-10-17(2)11-16(14)12-18(8-9-21-13-16)22(19,20)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14H,8-13H2,1-2H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyDXJSICLBCGCSMN-KUARMEPBSA-N
MW438.47 g/mol
LogP1.91
Rot. Bonds2

About (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155849445) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155849445
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Name(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(C)C[C@@]12COCCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-14-10-17(2)11-16(14)12-18(8-9-21-13-16)22(19,20)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14H,8-13H2,1-2H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyDXJSICLBCGCSMN-KUARMEPBSA-N
XLogP1.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155849445) is (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is C[C@H]1CN(C)C[C@@]12COCCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is DXJSICLBCGCSMN-KUARMEPBSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-14-10-17(2)11-16(14)12-18(8-9-21-13-16)22(19,20)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14H,8-13H2,1-2H3;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).