[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate

C19H27ClN2O6S — CID 55425336

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C19H27ClN2O6S/c1-5-29(25,26)22-8-6-14(7-9-22)19(24)28-13(3)18(23)21-16-10-12(2)15(20)11-17(16)27-4/h10-11,13-14H,5-9H2,1-4H3,(H,21,23)
InChIKeyYHVWVEXIGPZMNY-UHFFFAOYSA-N
MW446.95 g/mol
LogP2.59
Rot. Bonds7

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 55425336) has the molecular formula C19H27ClN2O6S and a molecular weight of 446.95 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID55425336
Molecular FormulaC19H27ClN2O6S
Molecular Weight446.95 g/mol
Exact Mass446.13
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C19H27ClN2O6S/c1-5-29(25,26)22-8-6-14(7-9-22)19(24)28-13(3)18(23)21-16-10-12(2)15(20)11-17(16)27-4/h10-11,13-14H,5-9H2,1-4H3,(H,21,23)
InChIKeyYHVWVEXIGPZMNY-UHFFFAOYSA-N
XLogP2.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609342
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
CID 42960158
ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 26005998
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 46622660
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063301
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609676
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55558286
ethyl 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504305
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyclopropylpropanamide
CID 110428070
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999571
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 55425336) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is YHVWVEXIGPZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O6S/c1-5-29(25,26)22-8-6-14(7-9-22)19(24)28-13(3)18(23)21-16-10-12(2)15(20)11-17(16)27-4/h10-11,13-14H,5-9H2,1-4H3,(H,21,23).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 446.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55425336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).