[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

C20H28Cl2N2O5S — CID 46545396

IUPAC[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCCCC(CNC(=O)COC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H28Cl2N2O5S/c1-3-4-15(17-6-5-16(21)11-18(17)22)12-23-19(25)13-29-20(26)14-7-9-24(10-8-14)30(2,27)28/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,23,25)
InChIKeyNOBGLBGBIXFLPF-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.21
Rot. Bonds9

About [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 46545396) has the molecular formula C20H28Cl2N2O5S and a molecular weight of 479.43 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID46545396
Molecular FormulaC20H28Cl2N2O5S
Molecular Weight479.43 g/mol
Exact Mass478.11
IUPAC Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCCCC(CNC(=O)COC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H28Cl2N2O5S/c1-3-4-15(17-6-5-16(21)11-18(17)22)12-23-19(25)13-29-20(26)14-7-9-24(10-8-14)30(2,27)28/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,23,25)
InChIKeyNOBGLBGBIXFLPF-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46544595
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16617601
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3983189
2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
CID 88843036
[2-(2-methylpropylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843761
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609676
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16620037
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 55566141
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519381
(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide
CID 97064260

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 46545396) is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is CCCC(CNC(=O)COC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is NOBGLBGBIXFLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O5S/c1-3-4-15(17-6-5-16(21)11-18(17)22)12-23-19(25)13-29-20(26)14-7-9-24(10-8-14)30(2,27)28/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 479.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).