methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate

C17H24ClN3O5S — CID 8742574

IUPACmethyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-20(2)27(24,25)13-4-5-14(18)15(10-13)19-16(22)11-21-8-6-12(7-9-21)17(23)26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyPESMSXVBWDRBAF-UHFFFAOYSA-N
MW417.92 g/mol
LogP1.41
Rot. Bonds6

About methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8742574) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8742574
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Namemethyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-20(2)27(24,25)13-4-5-14(18)15(10-13)19-16(22)11-21-8-6-12(7-9-21)17(23)26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyPESMSXVBWDRBAF-UHFFFAOYSA-N
XLogP1.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7746228
2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 16618242
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
N-(2-chlorophenyl)-2-[4-[[3-(dimethylsulfamoyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 29162437
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4804966
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7434668
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(cyclooctylamino)acetamide
CID 9265560
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
CID 27154139

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate (CID 8742574) is methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1.
What is the InChIKey of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is PESMSXVBWDRBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-20(2)27(24,25)13-4-5-14(18)15(10-13)19-16(22)11-21-8-6-12(7-9-21)17(23)26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22).
What are the key properties of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8742574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).