[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate

C20H21ClN2O5S — CID 108559052

IUPAC[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H21ClN2O5S/c1-14(24)28-18-4-2-3-15(13-18)20(25)22-17-9-11-23(12-10-17)29(26,27)19-7-5-16(21)6-8-19/h2-8,13,17H,9-12H2,1H3,(H,22,25)
InChIKeyIOOJIKZNTWMIOI-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.85
Rot. Bonds5

About [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate

[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate (PubChem CID 108559052) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate
PubChem CID108559052
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H21ClN2O5S/c1-14(24)28-18-4-2-3-15(13-18)20(25)22-17-9-11-23(12-10-17)29(26,27)19-7-5-16(21)6-8-19/h2-8,13,17H,9-12H2,1H3,(H,22,25)
InChIKeyIOOJIKZNTWMIOI-UHFFFAOYSA-N
XLogP2.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.85
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

[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate
CID 108559053
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560401
1-(4-chlorophenyl)sulfonyl-N-[3-(cyclopropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 26993774
[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559036
3-hydroxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562939
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 108561834
[3-[[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927489
[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548568
[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927499
N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 108561824
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
3,4-difluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 24617746

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate (CID 108559052) is [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate?
The InChIKey is IOOJIKZNTWMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-14(24)28-18-4-2-3-15(13-18)20(25)22-17-9-11-23(12-10-17)29(26,27)19-7-5-16(21)6-8-19/h2-8,13,17H,9-12H2,1H3,(H,22,25).
What are the key properties of [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate?
[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate has a molecular weight of 436.92 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108559052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).