2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C29H41N3O5S — CID 110828380

IUPAC2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCOc1ccc(OC)c(C(CNCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)N2CCCCC2)c1
InChIInChI=1S/C29H41N3O5S/c1-22-13-17-32(18-14-22)38(34,35)25-10-7-23(8-11-25)28(33)21-30-20-27(31-15-5-4-6-16-31)26-19-24(36-2)9-12-29(26)37-3/h7-12,19,22,27,30H,4-6,13-18,20-21H2,1-3H3
InChIKeyADANEEZEJXVTRQ-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.12
Rot. Bonds11

About 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110828380) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110828380
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCOc1ccc(OC)c(C(CNCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)N2CCCCC2)c1
InChIInChI=1S/C29H41N3O5S/c1-22-13-17-32(18-14-22)38(34,35)25-10-7-23(8-11-25)28(33)21-30-20-27(31-15-5-4-6-16-31)26-19-24(36-2)9-12-29(26)37-3/h7-12,19,22,27,30H,4-6,13-18,20-21H2,1-3H3
InChIKeyADANEEZEJXVTRQ-UHFFFAOYSA-N
XLogP4.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828342
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828089
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[(2-morpholin-4-yl-2-phenylethyl)amino]ethanone
CID 110828347
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828503
2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829458
N-(2,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 71904717
2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829317
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829462
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110828380) is 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is COc1ccc(OC)c(C(CNCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)N2CCCCC2)c1.
What is the InChIKey of 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is ADANEEZEJXVTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-22-13-17-32(18-14-22)38(34,35)25-10-7-23(8-11-25)28(33)21-30-20-27(31-15-5-4-6-16-31)26-19-24(36-2)9-12-29(26)37-3/h7-12,19,22,27,30H,4-6,13-18,20-21H2,1-3H3.
What are the key properties of 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 543.73 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110828380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).