[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate

C21H32N2O5S — CID 55320301

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OC(C)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C21H32N2O5S/c1-6-23(7-2)29(26,27)18-9-8-16(4)19(14-18)21(25)28-17(5)20(24)22-12-10-15(3)11-13-22/h8-9,14-15,17H,6-7,10-13H2,1-5H3
InChIKeyMCMROAVNQONQFF-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.83
Rot. Bonds7

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate (PubChem CID 55320301) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate
PubChem CID55320301
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OC(C)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C21H32N2O5S/c1-6-23(7-2)29(26,27)18-9-8-16(4)19(14-18)21(25)28-17(5)20(24)22-12-10-15(3)11-13-22/h8-9,14-15,17H,6-7,10-13H2,1-5H3
InChIKeyMCMROAVNQONQFF-UHFFFAOYSA-N
XLogP2.83
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55320395
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902053
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490199
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[2-(cyclopropylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902029
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate (CID 55320301) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OC(C)C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The InChIKey is MCMROAVNQONQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-6-23(7-2)29(26,27)18-9-8-16(4)19(14-18)21(25)28-17(5)20(24)22-12-10-15(3)11-13-22/h8-9,14-15,17H,6-7,10-13H2,1-5H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate has a molecular weight of 424.56 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 55320301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).