[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

C19H29NO3S — CID 90589998

IUPAC[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)c(C)c1
InChIInChI=1S/C19H29NO3S/c1-13(2)12-24(22,23)17-6-8-20(9-7-17)19(21)18-15(4)10-14(3)11-16(18)5/h10-11,13,17H,6-9,12H2,1-5H3
InChIKeyMTQKWOREMVXXQR-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.29
Rot. Bonds4

About [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 90589998) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID90589998
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)c(C)c1
InChIInChI=1S/C19H29NO3S/c1-13(2)12-24(22,23)17-6-8-20(9-7-17)19(21)18-15(4)10-14(3)11-16(18)5/h10-11,13,17H,6-9,12H2,1-5H3
InChIKeyMTQKWOREMVXXQR-UHFFFAOYSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590179
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
[4-(4-fluorophenyl)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590069
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590279
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 112627391
2-methyl-1-[4-(2,4,6-trimethylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800217
3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one
CID 90590226
[4-(ethylaminomethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 80550728
2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one
CID 90590040

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (CID 90589998) is [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)c(C)c1.
What is the InChIKey of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is MTQKWOREMVXXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-13(2)12-24(22,23)17-6-8-20(9-7-17)19(21)18-15(4)10-14(3)11-16(18)5/h10-11,13,17H,6-9,12H2,1-5H3.
What are the key properties of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 351.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 90589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).