[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C25H30N2O6S — CID 41123965

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C25H30N2O6S/c1-16-13-17(2)15-27(14-16)34(31,32)23-11-7-21(8-12-23)25(30)33-19(4)24(29)26-22-9-5-20(6-10-22)18(3)28/h5-12,16-17,19H,13-15H2,1-4H3,(H,26,29)/t16-,17-,19+/m1/s1
InChIKeyWXDSUBCUOASXIB-LMMKCTJWSA-N
MW486.59 g/mol
LogP3.74
Rot. Bonds7

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 41123965) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID41123965
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C25H30N2O6S/c1-16-13-17(2)15-27(14-16)34(31,32)23-11-7-21(8-12-23)25(30)33-19(4)24(29)26-22-9-5-20(6-10-22)18(3)28/h5-12,16-17,19H,13-15H2,1-4H3,(H,26,29)/t16-,17-,19+/m1/s1
InChIKeyWXDSUBCUOASXIB-LMMKCTJWSA-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 [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123964
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197040
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600668
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55314455
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 98316960
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 41123965) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is WXDSUBCUOASXIB-LMMKCTJWSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-16-13-17(2)15-27(14-16)34(31,32)23-11-7-21(8-12-23)25(30)33-19(4)24(29)26-22-9-5-20(6-10-22)18(3)28/h5-12,16-17,19H,13-15H2,1-4H3,(H,26,29)/t16-,17-,19+/m1/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-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 [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 41123965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).