[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

C24H30N2O5S — CID 2457121

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-16-11-17(2)14-26(13-16)23(27)15-31-24(28)20-6-8-21(9-7-20)25-32(29,30)22-10-5-18(3)19(4)12-22/h5-10,12,16-17,25H,11,13-15H2,1-4H3/t16-,17+
InChIKeyYTCCPVUIABNJNG-CALCHBBNSA-N
MW458.58 g/mol
LogP3.77
Rot. Bonds6

About [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 2457121) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
PubChem CID2457121
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-16-11-17(2)14-26(13-16)23(27)15-31-24(28)20-6-8-21(9-7-20)25-32(29,30)22-10-5-18(3)19(4)12-22/h5-10,12,16-17,25H,11,13-15H2,1-4H3/t16-,17+
InChIKeyYTCCPVUIABNJNG-CALCHBBNSA-N
XLogP3.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570229
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 7880470
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (CID 2457121) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1C.
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is YTCCPVUIABNJNG-CALCHBBNSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-16-11-17(2)14-26(13-16)23(27)15-31-24(28)20-6-8-21(9-7-20)25-32(29,30)22-10-5-18(3)19(4)12-22/h5-10,12,16-17,25H,11,13-15H2,1-4H3/t16-,17+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 458.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2457121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).