2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C27H39N3O3S — CID 110829448

IUPAC2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCC(C)C2)c1)c1ccc(C)cc1
InChIInChI=1S/C27H39N3O3S/c1-5-29(6-2)26(23-14-12-21(3)13-15-23)18-28-19-27(31)24-10-7-11-25(17-24)34(32,33)30-16-8-9-22(4)20-30/h7,10-15,17,22,26,28H,5-6,8-9,16,18-20H2,1-4H3
InChIKeyUSDXMAGXWNQQDG-UHFFFAOYSA-N
MW485.69 g/mol
LogP4.27
Rot. Bonds11

About 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829448) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829448
Molecular FormulaC27H39N3O3S
Molecular Weight485.69 g/mol
Exact Mass485.27
IUPAC Name2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCC(C)C2)c1)c1ccc(C)cc1
InChIInChI=1S/C27H39N3O3S/c1-5-29(6-2)26(23-14-12-21(3)13-15-23)18-28-19-27(31)24-10-7-11-25(17-24)34(32,33)30-16-8-9-22(4)20-30/h7,10-15,17,22,26,28H,5-6,8-9,16,18-20H2,1-4H3
InChIKeyUSDXMAGXWNQQDG-UHFFFAOYSA-N
XLogP4.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829871
2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829458
2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829463
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829595
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829462
N-butan-2-yl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109063050

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829448) is 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCC(C)C2)c1)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is USDXMAGXWNQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-5-29(6-2)26(23-14-12-21(3)13-15-23)18-28-19-27(31)24-10-7-11-25(17-24)34(32,33)30-16-8-9-22(4)20-30/h7,10-15,17,22,26,28H,5-6,8-9,16,18-20H2,1-4H3.
What are the key properties of 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 485.69 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).