2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone

C28H41N3O4S — CID 110829871

IUPAC2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1)c1ccc(OC)cc1
InChIInChI=1S/C28H41N3O4S/c1-6-30(7-2)27(23-11-13-25(35-5)14-12-23)17-29-18-28(32)24-9-8-10-26(16-24)36(33,34)31-19-21(3)15-22(4)20-31/h8-14,16,21-22,27,29H,6-7,15,17-20H2,1-5H3
InChIKeyJJFWJUGNRZBTQD-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.22
Rot. Bonds12

About 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829871) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829871
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1)c1ccc(OC)cc1
InChIInChI=1S/C28H41N3O4S/c1-6-30(7-2)27(23-11-13-25(35-5)14-12-23)17-29-18-28(32)24-9-8-10-26(16-24)36(33,34)31-19-21(3)15-22(4)20-31/h8-14,16,21-22,27,29H,6-7,15,17-20H2,1-5H3
InChIKeyJJFWJUGNRZBTQD-UHFFFAOYSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829595
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829873
2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829458
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
CID 110824865
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829871) is 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone is CCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is JJFWJUGNRZBTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-6-30(7-2)27(23-11-13-25(35-5)14-12-23)17-29-18-28(32)24-9-8-10-26(16-24)36(33,34)31-19-21(3)15-22(4)20-31/h8-14,16,21-22,27,29H,6-7,15,17-20H2,1-5H3.
What are the key properties of 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 515.72 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).