[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C23H28N2O5S — CID 3959772

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1
InChIInChI=1S/C23H28N2O5S/c1-17-13-18(2)15-25(14-17)22(26)16-30-23(27)19-9-11-21(12-10-19)31(28,29)24(3)20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3
InChIKeyCNTLPEMYPXOVRM-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.17
Rot. Bonds6

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 3959772) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID3959772
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1
InChIInChI=1S/C23H28N2O5S/c1-17-13-18(2)15-25(14-17)22(26)16-30-23(27)19-9-11-21(12-10-19)31(28,29)24(3)20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3
InChIKeyCNTLPEMYPXOVRM-UHFFFAOYSA-N
XLogP3.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 3959772) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CC1CC(C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is CNTLPEMYPXOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-13-18(2)15-25(14-17)22(26)16-30-23(27)19-9-11-21(12-10-19)31(28,29)24(3)20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3959772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).