[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate

C18H20N2O5S2 — CID 108559053

IUPAC[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H20N2O5S2/c1-13(21)25-16-5-2-4-14(12-16)18(22)19-15-7-9-20(10-8-15)27(23,24)17-6-3-11-26-17/h2-6,11-12,15H,7-10H2,1H3,(H,19,22)
InChIKeyVQVBTNNYAWKRFY-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.26
Rot. Bonds5

About [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate

[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate (PubChem CID 108559053) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate
PubChem CID108559053
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H20N2O5S2/c1-13(21)25-16-5-2-4-14(12-16)18(22)19-15-7-9-20(10-8-15)27(23,24)17-6-3-11-26-17/h2-6,11-12,15H,7-10H2,1H3,(H,19,22)
InChIKeyVQVBTNNYAWKRFY-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 108562969
[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559052
ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate
CID 108559085
4-fluoro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 35400940
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548503
2,5-dichloro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 108561586
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559036
[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927579
1-tert-butyl-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)urea
CID 110823258
2-ethyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)butanamide
CID 110823252

Frequently Asked Questions

What is the IUPAC name of [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate (CID 108559053) is [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate?
The InChIKey is VQVBTNNYAWKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13(21)25-16-5-2-4-14(12-16)18(22)19-15-7-9-20(10-8-15)27(23,24)17-6-3-11-26-17/h2-6,11-12,15H,7-10H2,1H3,(H,19,22).
What are the key properties of [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate?
[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate has a molecular weight of 408.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 108559053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).