[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C26H34N2O5S — CID 46621333

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C26H34N2O5S/c1-17(2)21-9-11-23(12-10-21)34(31,32)28-15-13-22(14-16-28)26(30)33-20(5)25(29)27-24-18(3)7-6-8-19(24)4/h6-12,17,20,22H,13-16H2,1-5H3,(H,27,29)
InChIKeyDUKFHPROGSKRHT-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.40
Rot. Bonds7

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46621333) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46621333
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C26H34N2O5S/c1-17(2)21-9-11-23(12-10-21)34(31,32)28-15-13-22(14-16-28)26(30)33-20(5)25(29)27-24-18(3)7-6-8-19(24)4/h6-12,17,20,22H,13-16H2,1-5H3,(H,27,29)
InChIKeyDUKFHPROGSKRHT-UHFFFAOYSA-N
XLogP4.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethyl-6-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 40633565
N-(2,3-dimethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915055
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 8940347
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71902945
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899440

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 46621333) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is DUKFHPROGSKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-17(2)21-9-11-23(12-10-21)34(31,32)28-15-13-22(14-16-28)26(30)33-20(5)25(29)27-24-18(3)7-6-8-19(24)4/h6-12,17,20,22H,13-16H2,1-5H3,(H,27,29).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46621333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).