(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane

C22H25NO5S — CID 135027960

IUPAC(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25NO5S/c1-22(2)27-19-18-17(29(24,25)16-11-7-4-8-12-16)14-26-21(20(19)28-22)23(18)13-15-9-5-3-6-10-15/h3-12,17-21H,13-14H2,1-2H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyRSZFMICFNPGSHC-NXNFSMPISA-N
MW415.51 g/mol
LogP2.59
Rot. Bonds4

About (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane

(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane (PubChem CID 135027960) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane
PubChem CID135027960
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25NO5S/c1-22(2)27-19-18-17(29(24,25)16-11-7-4-8-12-16)14-26-21(20(19)28-22)23(18)13-15-9-5-3-6-10-15/h3-12,17-21H,13-14H2,1-2H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyRSZFMICFNPGSHC-NXNFSMPISA-N
XLogP2.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane?
The IUPAC name of (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane (CID 135027960) is (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane?
The InChIKey is RSZFMICFNPGSHC-NXNFSMPISA-N. The full InChI is InChI=1S/C22H25NO5S/c1-22(2)27-19-18-17(29(24,25)16-11-7-4-8-12-16)14-26-21(20(19)28-22)23(18)13-15-9-5-3-6-10-15/h3-12,17-21H,13-14H2,1-2H3/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane?
(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane has a molecular weight of 415.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 135027960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).