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

C23H28N2O5S — CID 4803894

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1
InChIInChI=1S/C23H28N2O5S/c1-17-12-18(2)15-25(14-17)22(26)16-30-23(27)19-8-7-11-21(13-19)31(28,29)24(3)20-9-5-4-6-10-20/h4-11,13,17-18H,12,14-16H2,1-3H3
InChIKeyIYZXDHAEYRHHTI-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.17
Rot. Bonds6

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

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 4803894) 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] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID4803894
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1
InChIInChI=1S/C23H28N2O5S/c1-17-12-18(2)15-25(14-17)22(26)16-30-23(27)19-8-7-11-21(13-19)31(28,29)24(3)20-9-5-4-6-10-20/h4-11,13,17-18H,12,14-16H2,1-3H3
InChIKeyIYZXDHAEYRHHTI-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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Related Compounds

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42970407
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 18073914
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 4803894) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CC1CC(C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is IYZXDHAEYRHHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-12-18(2)15-25(14-17)22(26)16-30-23(27)19-8-7-11-21(13-19)31(28,29)24(3)20-9-5-4-6-10-20/h4-11,13,17-18H,12,14-16H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[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] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4803894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).