[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

C27H30N2O5S — CID 6245621

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESO=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N2O5S/c30-25(28-27-15-20-11-21(16-27)13-22(12-20)17-27)18-34-26(31)23-7-4-8-24(14-23)29-35(32,33)10-9-19-5-2-1-3-6-19/h1-10,14,20-22,29H,11-13,15-18H2,(H,28,30)/b10-9+
InChIKeyZUEJXELJDPWDCM-MDZDMXLPSA-N
MW494.61 g/mol
LogP4.34
Rot. Bonds8

About [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 6245621) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID6245621
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESO=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N2O5S/c30-25(28-27-15-20-11-21(16-27)13-22(12-20)17-27)18-34-26(31)23-7-4-8-24(14-23)29-35(32,33)10-9-19-5-2-1-3-6-19/h1-10,14,20-22,29H,11-13,15-18H2,(H,28,30)/b10-9+
InChIKeyZUEJXELJDPWDCM-MDZDMXLPSA-N
XLogP4.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 2570571
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6160338
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25035072
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
CID 4840837
[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
CID 4802592
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 6245621) is [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is ZUEJXELJDPWDCM-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-25(28-27-15-20-11-21(16-27)13-22(12-20)17-27)18-34-26(31)23-7-4-8-24(14-23)29-35(32,33)10-9-19-5-2-1-3-6-19/h1-10,14,20-22,29H,11-13,15-18H2,(H,28,30)/b10-9+.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 494.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 6245621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).