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

C26H36ClN3O3S — CID 110829315

IUPAC2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H36ClN3O3S/c1-4-29(5-2)25(21-9-11-23(27)12-10-21)18-28-19-26(31)22-7-6-8-24(17-22)34(32,33)30-15-13-20(3)14-16-30/h6-12,17,20,25,28H,4-5,13-16,18-19H2,1-3H3
InChIKeyLBIWJZGWQXYMCP-UHFFFAOYSA-N
MW506.11 g/mol
LogP4.62
Rot. Bonds11

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

2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829315) has the molecular formula C26H36ClN3O3S and a molecular weight of 506.11 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829315
Molecular FormulaC26H36ClN3O3S
Molecular Weight506.11 g/mol
Exact Mass505.22
IUPAC Name2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H36ClN3O3S/c1-4-29(5-2)25(21-9-11-23(27)12-10-21)18-28-19-26(31)22-7-6-8-24(17-22)34(32,33)30-15-13-20(3)14-16-30/h6-12,17,20,25,28H,4-5,13-16,18-19H2,1-3H3
InChIKeyLBIWJZGWQXYMCP-UHFFFAOYSA-N
XLogP4.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.11
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829317
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829871
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829595
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830415
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829873
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
CID 110829205
3-[2-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829315) is 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CCN(CC)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is LBIWJZGWQXYMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O3S/c1-4-29(5-2)25(21-9-11-23(27)12-10-21)18-28-19-26(31)22-7-6-8-24(17-22)34(32,33)30-15-13-20(3)14-16-30/h6-12,17,20,25,28H,4-5,13-16,18-19H2,1-3H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 506.11 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).