1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone

C18H27NO3S — CID 138022322

IUPAC1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
SMILESCc1ccc(C)c(C2CCN(C(=O)CS(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C18H27NO3S/c1-13(2)23(21,22)12-18(20)19-9-7-16(8-10-19)17-11-14(3)5-6-15(17)4/h5-6,11,13,16H,7-10,12H2,1-4H3
InChIKeyITLQVNCMAKDVIP-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.83
Rot. Bonds4

About 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone

1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone (PubChem CID 138022322) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
PubChem CID138022322
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
SMILESCc1ccc(C)c(C2CCN(C(=O)CS(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C18H27NO3S/c1-13(2)23(21,22)12-18(20)19-9-7-16(8-10-19)17-11-14(3)5-6-15(17)4/h5-6,11,13,16H,7-10,12H2,1-4H3
InChIKeyITLQVNCMAKDVIP-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone (CID 138022322) is 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone is Cc1ccc(C)c(C2CCN(C(=O)CS(=O)(=O)C(C)C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The InChIKey is ITLQVNCMAKDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13(2)23(21,22)12-18(20)19-9-7-16(8-10-19)17-11-14(3)5-6-15(17)4/h5-6,11,13,16H,7-10,12H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone has a molecular weight of 337.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 138022322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).