[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C25H30N2O6S — CID 55314455

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1
InChIInChI=1S/C25H30N2O6S/c1-16-11-17(2)15-27(14-16)34(31,32)23-10-6-8-21(13-23)25(30)33-19(4)24(29)26-22-9-5-7-20(12-22)18(3)28/h5-10,12-13,16-17,19H,11,14-15H2,1-4H3,(H,26,29)
InChIKeyLORISRWIVKFJCU-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.74
Rot. Bonds7

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55314455) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55314455
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1
InChIInChI=1S/C25H30N2O6S/c1-16-11-17(2)15-27(14-16)34(31,32)23-10-6-8-21(13-23)25(30)33-19(4)24(29)26-22-9-5-7-20(12-22)18(3)28/h5-10,12-13,16-17,19H,11,14-15H2,1-4H3,(H,26,29)
InChIKeyLORISRWIVKFJCU-UHFFFAOYSA-N
XLogP3.74
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123965
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123964
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 41072011
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42963305
[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 99852184
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536778
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525951
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 55314455) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is LORISRWIVKFJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-16-11-17(2)15-27(14-16)34(31,32)23-10-6-8-21(13-23)25(30)33-19(4)24(29)26-22-9-5-7-20(12-22)18(3)28/h5-10,12-13,16-17,19H,11,14-15H2,1-4H3,(H,26,29).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 486.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55314455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).