[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C22H24N2O3S — CID 7624332

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C22H24N2O3S/c1-16(2)11-12-24-21(25)14-27-22(26)19-5-3-4-6-20(19)28-15-18-9-7-17(13-23)8-10-18/h3-10,16H,11-12,14-15H2,1-2H3,(H,24,25)
InChIKeyPHTAYYKREGPRJU-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.17
Rot. Bonds9

About [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 7624332) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID7624332
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C22H24N2O3S/c1-16(2)11-12-24-21(25)14-27-22(26)19-5-3-4-6-20(19)28-15-18-9-7-17(13-23)8-10-18/h3-10,16H,11-12,14-15H2,1-2H3,(H,24,25)
InChIKeyPHTAYYKREGPRJU-UHFFFAOYSA-N
XLogP4.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 42980709
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 7624332) is [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is CC(C)CCNC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is PHTAYYKREGPRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16(2)11-12-24-21(25)14-27-22(26)19-5-3-4-6-20(19)28-15-18-9-7-17(13-23)8-10-18/h3-10,16H,11-12,14-15H2,1-2H3,(H,24,25).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 396.51 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 7624332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).