1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid

C19H28N2O5S — CID 122119239

IUPAC1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C19H28N2O5S/c1-5-21(6-2)27(25,26)16-8-7-14(4)17(10-16)18(22)20-11-13(3)9-15(12-20)19(23)24/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,23,24)
InChIKeyZBEFYQBEDPYFTR-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.21
Rot. Bonds6

About 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid

1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119239) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119239
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C19H28N2O5S/c1-5-21(6-2)27(25,26)16-8-7-14(4)17(10-16)18(22)20-11-13(3)9-15(12-20)19(23)24/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,23,24)
InChIKeyZBEFYQBEDPYFTR-UHFFFAOYSA-N
XLogP2.21
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 120655575
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
2-[4-[5-(diethylsulfamoyl)-2-methylbenzoyl]morpholin-2-yl]acetic acid
CID 119248737
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122107049
4-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230116
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122119239) is 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC(C)CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZBEFYQBEDPYFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-21(6-2)27(25,26)16-8-7-14(4)17(10-16)18(22)20-11-13(3)9-15(12-20)19(23)24/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,23,24).
What are the key properties of 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).