ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C18H28N2O4S — CID 45180150

IUPACethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C18H28N2O4S/c1-5-24-17(21)18(13-16-10-7-6-9-15(16)2)11-8-12-20(14-18)25(22,23)19(3)4/h6-7,9-10H,5,8,11-14H2,1-4H3
InChIKeyQDXIORXMXKIJLC-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.99
Rot. Bonds6

About ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 45180150) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID45180150
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nameethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C18H28N2O4S/c1-5-24-17(21)18(13-16-10-7-6-9-15(16)2)11-8-12-20(14-18)25(22,23)19(3)4/h6-7,9-10H,5,8,11-14H2,1-4H3
InChIKeyQDXIORXMXKIJLC-UHFFFAOYSA-N
XLogP1.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 74496693
ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 26396397
ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 26326053
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 25477508
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 56753093
ethyl (3R)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 95213169
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 45180150) is ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)N(C)C)C1.
What is the InChIKey of ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is QDXIORXMXKIJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-24-17(21)18(13-16-10-7-6-9-15(16)2)11-8-12-20(14-18)25(22,23)19(3)4/h6-7,9-10H,5,8,11-14H2,1-4H3.
What are the key properties of ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45180150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).