(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C21H24N2O5S — CID 8915508

IUPAC(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-11-13-23(14-12-15)29(26,27)20-9-3-17(4-10-20)21(25)28-19-7-5-18(6-8-19)22-16(2)24/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyQQLVRGCSWFSXAO-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.28
Rot. Bonds5

About (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 8915508) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID8915508
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-11-13-23(14-12-15)29(26,27)20-9-3-17(4-10-20)21(25)28-19-7-5-18(6-8-19)22-16(2)24/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyQQLVRGCSWFSXAO-UHFFFAOYSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 16608359
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-propoxybenzamide
CID 4938426
4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1010611
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
(2R)-2-(4-fluorophenoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 1033136
4-(3-methylbutoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4948201
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-(propanoylamino)benzamide
CID 3307989

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 8915508) is (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC(=O)Nc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is QQLVRGCSWFSXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-11-13-23(14-12-15)29(26,27)20-9-3-17(4-10-20)21(25)28-19-7-5-18(6-8-19)22-16(2)24/h3-10,15H,11-14H2,1-2H3,(H,22,24).
What are the key properties of (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
(4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 8915508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).