2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C28H39N3O4S — CID 110829458

IUPAC2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCOc1ccc(C(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)N2CCCCC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-22-8-7-17-31(21-22)36(33,34)26-10-6-9-24(18-26)28(32)20-29-19-27(30-15-4-3-5-16-30)23-11-13-25(35-2)14-12-23/h6,9-14,18,22,27,29H,3-5,7-8,15-17,19-21H2,1-2H3
InChIKeyQZUFGXRJXKBSQU-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.12
Rot. Bonds10

About 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829458) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829458
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCOc1ccc(C(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)N2CCCCC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-22-8-7-17-31(21-22)36(33,34)26-10-6-9-24(18-26)28(32)20-29-19-27(30-15-4-3-5-16-30)23-11-13-25(35-2)14-12-23/h6,9-14,18,22,27,29H,3-5,7-8,15-17,19-21H2,1-2H3
InChIKeyQZUFGXRJXKBSQU-UHFFFAOYSA-N
XLogP4.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone with MolForge

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Related Compounds

2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829462
2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829463
2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829317
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 25350857
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829871
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829458) is 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is COc1ccc(C(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)N2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is QZUFGXRJXKBSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-22-8-7-17-31(21-22)36(33,34)26-10-6-9-24(18-26)28(32)20-29-19-27(30-15-4-3-5-16-30)23-11-13-25(35-2)14-12-23/h6,9-14,18,22,27,29H,3-5,7-8,15-17,19-21H2,1-2H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 513.70 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).