[1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C24H30N2O5S — CID 24687337

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-17-9-10-22(15-18(17)2)32(29,30)26-13-11-21(12-14-26)24(28)31-19(3)23(27)25-16-20-7-5-4-6-8-20/h4-10,15,19,21H,11-14,16H2,1-3H3,(H,25,27)
InChIKeyZBAROYQVLXHPFR-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.95
Rot. Bonds7

About [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24687337) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24687337
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-17-9-10-22(15-18(17)2)32(29,30)26-13-11-21(12-14-26)24(28)31-19(3)23(27)25-16-20-7-5-4-6-8-20/h4-10,15,19,21H,11-14,16H2,1-3H3,(H,25,27)
InChIKeyZBAROYQVLXHPFR-UHFFFAOYSA-N
XLogP2.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24687337) is [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccccc3)CC2)cc1C.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZBAROYQVLXHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-9-10-22(15-18(17)2)32(29,30)26-13-11-21(12-14-26)24(28)31-19(3)23(27)25-16-20-7-5-4-6-8-20/h4-10,15,19,21H,11-14,16H2,1-3H3,(H,25,27).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24687337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).