[2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C26H26N2O3S — CID 4292640

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26N2O3S/c27-15-20-5-1-3-7-22(20)32-23-8-4-2-6-21(23)25(30)31-16-24(29)28-26-12-17-9-18(13-26)11-19(10-17)14-26/h1-8,17-19H,9-14,16H2,(H,28,29)
InChIKeyPOTVBFJSNUDUDW-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.95
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4292640) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4292640
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26N2O3S/c27-15-20-5-1-3-7-22(20)32-23-8-4-2-6-21(23)25(30)31-16-24(29)28-26-12-17-9-18(13-26)11-19(10-17)14-26/h1-8,17-19H,9-14,16H2,(H,28,29)
InChIKeyPOTVBFJSNUDUDW-UHFFFAOYSA-N
XLogP4.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 4292640) is [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is POTVBFJSNUDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c27-15-20-5-1-3-7-22(20)32-23-8-4-2-6-21(23)25(30)31-16-24(29)28-26-12-17-9-18(13-26)11-19(10-17)14-26/h1-8,17-19H,9-14,16H2,(H,28,29).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 446.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4292640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).