1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone

C22H25NO5S — CID 24819259

IUPAC1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c(C)c1
InChIInChI=1S/C22H25NO5S/c1-15-13-19(28-3)8-11-21(15)22(25)18-5-4-12-23(14-18)29(26,27)20-9-6-17(7-10-20)16(2)24/h6-11,13,18H,4-5,12,14H2,1-3H3
InChIKeyRSLJHUMKHCFUNJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.49
Rot. Bonds6

About 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 24819259) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID24819259
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c(C)c1
InChIInChI=1S/C22H25NO5S/c1-15-13-19(28-3)8-11-21(15)22(25)18-5-4-12-23(14-18)29(26,27)20-9-6-17(7-10-20)16(2)24/h6-11,13,18H,4-5,12,14H2,1-3H3
InChIKeyRSLJHUMKHCFUNJ-UHFFFAOYSA-N
XLogP3.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(Ethylsulfonyl)piperidin-3-yl](4-methoxy-2-methylphenyl)methanone
CID 16189566
8a-(3-methoxybenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442951
8a-(4-methoxybenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442953
1-(4-Methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 5087274
4-(4-Acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 24979680
2-(4-Methoxyphenyl)acetic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester
CID 25163176
(R)-8a-(4-methoxybenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442955
4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 122189302
[1-(Isopropylsulfonyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone
CID 16191893
2-[4-(4-Fluorobenzenesulfonyl)piperazin-1-YL]-1-(4-methoxyphenyl)ethan-1-one
CID 3674709
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-(4-acetylphenoxy)acetate
CID 4853667
(4-Methoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 8407895

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 24819259) is 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone is COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c(C)c1.
What is the InChIKey of 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is RSLJHUMKHCFUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-13-19(28-3)8-11-21(15)22(25)18-5-4-12-23(14-18)29(26,27)20-9-6-17(7-10-20)16(2)24/h6-11,13,18H,4-5,12,14H2,1-3H3.
What are the key properties of 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 24819259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).