[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate

C19H26Cl2N2O5S — CID 46609676

IUPAC[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H26Cl2N2O5S/c1-4-29(26,27)23-9-7-14(8-10-23)19(25)28-13(3)18(24)22-12(2)16-6-5-15(20)11-17(16)21/h5-6,11-14H,4,7-10H2,1-3H3,(H,22,24)
InChIKeyGIRKPODCPSLESF-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.16
Rot. Bonds7

About [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 46609676) has the molecular formula C19H26Cl2N2O5S and a molecular weight of 465.40 g/mol. Its IUPAC name is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID46609676
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H26Cl2N2O5S/c1-4-29(26,27)23-9-7-14(8-10-23)19(25)28-13(3)18(24)22-12(2)16-6-5-15(20)11-17(16)21/h5-6,11-14H,4,7-10H2,1-3H3,(H,22,24)
InChIKeyGIRKPODCPSLESF-UHFFFAOYSA-N
XLogP3.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55425336
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 55422458
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9066029
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851805
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7953770

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 46609676) is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is GIRKPODCPSLESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/c1-4-29(26,27)23-9-7-14(8-10-23)19(25)28-13(3)18(24)22-12(2)16-6-5-15(20)11-17(16)21/h5-6,11-14H,4,7-10H2,1-3H3,(H,22,24).
What are the key properties of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46609676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).