1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C18H27NO4S — CID 90504874

IUPAC1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCOCC1CCCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)C1
InChIInChI=1S/C18H27NO4S/c1-14(2)24(21,22)17-8-6-15(7-9-17)11-18(20)19-10-4-5-16(12-19)13-23-3/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyIMKATRRFFXUSDG-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.30
Rot. Bonds6

About 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 90504874) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID90504874
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCOCC1CCCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)C1
InChIInChI=1S/C18H27NO4S/c1-14(2)24(21,22)17-8-6-15(7-9-17)11-18(20)19-10-4-5-16(12-19)13-23-3/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyIMKATRRFFXUSDG-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122268139
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
N,N-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110674517
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119410753
2-(4-chlorophenyl)-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241822
2-[4-[2-(4-propan-2-ylsulfonylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 120527813

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 90504874) is 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is COCC1CCCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is IMKATRRFFXUSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-14(2)24(21,22)17-8-6-15(7-9-17)11-18(20)19-10-4-5-16(12-19)13-23-3/h6-9,14,16H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 353.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 90504874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).