(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C22H25NO5S — CID 2634805

IUPAC(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1
InChIInChI=1S/C22H25NO5S/c1-15-12-16(2)14-23(13-15)29(26,27)21-10-6-19(7-11-21)22(25)28-20-8-4-18(5-9-20)17(3)24/h4-11,15-16H,12-14H2,1-3H3/t15-,16+
InChIKeyPGBNOUUMBZPHPW-IYBDPMFKSA-N
MW415.51 g/mol
LogP3.78
Rot. Bonds5

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

(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2634805) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2634805
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1
InChIInChI=1S/C22H25NO5S/c1-15-12-16(2)14-23(13-15)29(26,27)21-10-6-19(7-11-21)22(25)28-20-8-4-18(5-9-20)17(3)24/h4-11,15-16H,12-14H2,1-3H3/t15-,16+
InChIKeyPGBNOUUMBZPHPW-IYBDPMFKSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
[(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
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
[(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
(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 8915508

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 2634805) is (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is CC(=O)c1ccc(OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is PGBNOUUMBZPHPW-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-12-16(2)14-23(13-15)29(26,27)21-10-6-19(7-11-21)22(25)28-20-8-4-18(5-9-20)17(3)24/h4-11,15-16H,12-14H2,1-3H3/t15-,16+.
What are the key properties of (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 415.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2634805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).