[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C24H30N2O5S — CID 41179971

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1
InChIInChI=1S/C24H30N2O5S/c1-16-5-6-19(4)22(12-16)25-23(27)15-31-24(28)20-7-9-21(10-8-20)32(29,30)26-13-17(2)11-18(3)14-26/h5-10,12,17-18H,11,13-15H2,1-4H3,(H,25,27)/t17-,18-/m0/s1
InChIKeyXZLQLWHDHVROTA-ROUUACIJSA-N
MW458.58 g/mol
LogP3.77
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 41179971) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID41179971
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1
InChIInChI=1S/C24H30N2O5S/c1-16-5-6-19(4)22(12-16)25-23(27)15-31-24(28)20-7-9-21(10-8-20)32(29,30)26-13-17(2)11-18(3)14-26/h5-10,12,17-18H,11,13-15H2,1-4H3,(H,25,27)/t17-,18-/m0/s1
InChIKeyXZLQLWHDHVROTA-ROUUACIJSA-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-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501665
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
N-(2,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7788396
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2112493
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961547

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 41179971) is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is XZLQLWHDHVROTA-ROUUACIJSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-16-5-6-19(4)22(12-16)25-23(27)15-31-24(28)20-7-9-21(10-8-20)32(29,30)26-13-17(2)11-18(3)14-26/h5-10,12,17-18H,11,13-15H2,1-4H3,(H,25,27)/t17-,18-/m0/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate 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-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 41179971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).