ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate

C19H22N2O6S2 — CID 108559085

IUPACethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C19H22N2O6S2/c1-2-26-19(23)27-16-7-5-14(6-8-16)18(22)20-15-9-11-21(12-10-15)29(24,25)17-4-3-13-28-17/h3-8,13,15H,2,9-12H2,1H3,(H,20,22)
InChIKeyYTAORSSAJHOJTQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.87
Rot. Bonds6

About ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate

ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate (PubChem CID 108559085) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate
PubChem CID108559085
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Nameethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C19H22N2O6S2/c1-2-26-19(23)27-16-7-5-14(6-8-16)18(22)20-15-9-11-21(12-10-15)29(24,25)17-4-3-13-28-17/h3-8,13,15H,2,9-12H2,1H3,(H,20,22)
InChIKeyYTAORSSAJHOJTQ-UHFFFAOYSA-N
XLogP2.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 35400940
[3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] acetate
CID 108559053
ethyl 4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]piperidine-1-carboxylate
CID 3244590
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
2-ethyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)butanamide
CID 110823252
3-hydroxy-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 108562969
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
2-(4-chlorophenoxy)-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 108560976
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560371
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
4-ethoxy-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108560402

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate (CID 108559085) is ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate?
The InChIKey is YTAORSSAJHOJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-2-26-19(23)27-16-7-5-14(6-8-16)18(22)20-15-9-11-21(12-10-15)29(24,25)17-4-3-13-28-17/h3-8,13,15H,2,9-12H2,1H3,(H,20,22).
What are the key properties of ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate?
ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate has a molecular weight of 438.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108559085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).