(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one

C18H27NO3S — CID 94828179

IUPAC(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one
SMILESCc1ccccc1CS(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C18H27NO3S/c1-13-9-14(2)11-19(10-13)18(20)16(4)23(21,22)12-17-8-6-5-7-15(17)3/h5-8,13-14,16H,9-12H2,1-4H3/t13-,14-,16-/m1/s1
InChIKeyWHKPTFPWACMXSN-IIAWOOMASA-N
MW337.49 g/mol
LogP2.80
Rot. Bonds4

About (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one

(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one (PubChem CID 94828179) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one
PubChem CID94828179
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one
SMILESCc1ccccc1CS(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C18H27NO3S/c1-13-9-14(2)11-19(10-13)18(20)16(4)23(21,22)12-17-8-6-5-7-15(17)3/h5-8,13-14,16H,9-12H2,1-4H3/t13-,14-,16-/m1/s1
InChIKeyWHKPTFPWACMXSN-IIAWOOMASA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one?
The IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one (CID 94828179) is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one?
The canonical SMILES for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one is Cc1ccccc1CS(=O)(=O)[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one?
The InChIKey is WHKPTFPWACMXSN-IIAWOOMASA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13-9-14(2)11-19(10-13)18(20)16(4)23(21,22)12-17-8-6-5-7-15(17)3/h5-8,13-14,16H,9-12H2,1-4H3/t13-,14-,16-/m1/s1.
What are the key properties of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one?
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one is sourced from PubChem (CID 94828179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).