1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine

C22H33NO6S — CID 11590266

IUPAC1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1
InChIInChI=1S/C22H33NO6S/c1-15-8-10-16(11-9-15)30(24,25)14-17(23-12-6-5-7-13-23)18-19(26-4)20-21(27-18)29-22(2,3)28-20/h8-11,17-21H,5-7,12-14H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyHXBWFAAFBSGCKK-YMQHIKHWSA-N
MW439.57 g/mol
LogP2.51
Rot. Bonds6

About 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine

1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine (PubChem CID 11590266) has the molecular formula C22H33NO6S and a molecular weight of 439.57 g/mol. Its IUPAC name is 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
PubChem CID11590266
Molecular FormulaC22H33NO6S
Molecular Weight439.57 g/mol
Exact Mass439.20
IUPAC Name1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1
InChIInChI=1S/C22H33NO6S/c1-15-8-10-16(11-9-15)30(24,25)14-17(23-12-6-5-7-13-23)18-19(26-4)20-21(27-18)29-22(2,3)28-20/h8-11,17-21H,5-7,12-14H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyHXBWFAAFBSGCKK-YMQHIKHWSA-N
XLogP2.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine with MolForge

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Related Compounds

1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 101772519
1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 139089506
1-[1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11526401
1-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11540850
N-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11582370
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11591253
(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11655563
N-[(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11705839
(3S4R)-3-{14-Dioxa-8-azaspiro[4.5]decan-8-YL}-4-(4-methylbenzenesulfonyl)-1lambda6-thiolane-11-dione
CID 20897838
(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine
CID 50924661
2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol
CID 53253659
3-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 73727058

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?
The IUPAC name of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine (CID 11590266) is 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine.
What is the SMILES notation for 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?
The canonical SMILES for 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)N1CCCCC1.
What is the InChIKey of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?
The InChIKey is HXBWFAAFBSGCKK-YMQHIKHWSA-N. The full InChI is InChI=1S/C22H33NO6S/c1-15-8-10-16(11-9-15)30(24,25)14-17(23-12-6-5-7-13-23)18-19(26-4)20-21(27-18)29-22(2,3)28-20/h8-11,17-21H,5-7,12-14H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine?
1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine has a molecular weight of 439.57 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 11590266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).