(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate

C20H22N2O5S — CID 26188153

IUPAC(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15(23)21-17-8-10-18(11-9-17)27-20(24)16-6-5-7-19(14-16)28(25,26)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H,21,23)
InChIKeyDEUKXTMCHWYLHP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.04
Rot. Bonds5

About (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate

(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 26188153) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
PubChem CID26188153
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15(23)21-17-8-10-18(11-9-17)27-20(24)16-6-5-7-19(14-16)28(25,26)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H,21,23)
InChIKeyDEUKXTMCHWYLHP-UHFFFAOYSA-N
XLogP3.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.04
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

(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
(4-acetamidophenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 26188182
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate (CID 26188153) is (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate is CC(=O)Nc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DEUKXTMCHWYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15(23)21-17-8-10-18(11-9-17)27-20(24)16-6-5-7-19(14-16)28(25,26)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H,21,23).
What are the key properties of (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate?
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 26188153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).