(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine

C17H27NO3S — CID 95756868

IUPAC(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
SMILESCC(C)OCc1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
InChIInChI=1S/C17H27NO3S/c1-13(2)21-12-16-6-5-7-17(9-16)22(19,20)18-10-14(3)8-15(4)11-18/h5-7,9,13-15H,8,10-12H2,1-4H3/t14-,15-/m1/s1
InChIKeyTUIBMSOEOOVHFR-HUUCEWRRSA-N
MW325.47 g/mol
LogP3.28
Rot. Bonds5

About (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine

(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine (PubChem CID 95756868) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
PubChem CID95756868
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
SMILESCC(C)OCc1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1
InChIInChI=1S/C17H27NO3S/c1-13(2)21-12-16-6-5-7-17(9-16)22(19,20)18-10-14(3)8-15(4)11-18/h5-7,9,13-15H,8,10-12H2,1-4H3/t14-,15-/m1/s1
InChIKeyTUIBMSOEOOVHFR-HUUCEWRRSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
CID 71691379
(2R)-2-methyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
CID 95756864
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55748431
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55797464
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]propan-1-amine
CID 60872652
(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25388701
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150
N-cyclopentyl-3-(propan-2-yloxymethyl)benzenesulfonamide
CID 71691365
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine?
The IUPAC name of (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine (CID 95756868) is (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine is CC(C)OCc1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine?
The InChIKey is TUIBMSOEOOVHFR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13(2)21-12-16-6-5-7-17(9-16)22(19,20)18-10-14(3)8-15(4)11-18/h5-7,9,13-15H,8,10-12H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine?
(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine has a molecular weight of 325.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 95756868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).