[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate

C22H33N3O6S — CID 55421412

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(=O)NC(C)C)CC2)c(C)c1
InChIInChI=1S/C22H33N3O6S/c1-13(2)23-22(28)24-20(26)17(6)31-21(27)18-7-9-25(10-8-18)32(29,30)19-15(4)11-14(3)12-16(19)5/h11-13,17-18H,7-10H2,1-6H3,(H2,23,24,26,28)
InChIKeyMCZAAFRDWBPWHB-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.18
Rot. Bonds6

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55421412) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55421412
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(=O)NC(C)C)CC2)c(C)c1
InChIInChI=1S/C22H33N3O6S/c1-13(2)23-22(28)24-20(26)17(6)31-21(27)18-7-9-25(10-8-18)32(29,30)19-15(4)11-14(3)12-16(19)5/h11-13,17-18H,7-10H2,1-6H3,(H2,23,24,26,28)
InChIKeyMCZAAFRDWBPWHB-UHFFFAOYSA-N
XLogP2.18
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)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

Related Compounds

N-[3-oxo-3-(propan-2-ylamino)propyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55599753
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2482379
N-[(2S)-pentan-2-yl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1090427
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 9487220
(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748050
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46626989
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2123753
N-[(4-propan-2-yloxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55588225

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 55421412) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(=O)NC(C)C)CC2)c(C)c1.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MCZAAFRDWBPWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-13(2)23-22(28)24-20(26)17(6)31-21(27)18-7-9-25(10-8-18)32(29,30)19-15(4)11-14(3)12-16(19)5/h11-13,17-18H,7-10H2,1-6H3,(H2,23,24,26,28).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55421412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).