N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

C22H27N3O3S — CID 55368577

IUPACN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCCNC(=O)CN(CC)C(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-23-20(26)14-25(5-2)22(28)18-8-6-7-9-19(18)29-15-21(27)24-17-12-10-16(3)11-13-17/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyMHVVMZNDCLICTJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.32
Rot. Bonds9

About N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 55368577) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID55368577
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCCNC(=O)CN(CC)C(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-23-20(26)14-25(5-2)22(28)18-8-6-7-9-19(18)29-15-21(27)24-17-12-10-16(3)11-13-17/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyMHVVMZNDCLICTJ-UHFFFAOYSA-N
XLogP3.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112764996
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 120651172
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-2-methylbenzamide
CID 82795366
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
N,N-diethyl-4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]benzamide
CID 7965030
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
N-butyl-2-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 5183706
N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9415957
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (CID 55368577) is N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is CCNC(=O)CN(CC)C(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is MHVVMZNDCLICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-23-20(26)14-25(5-2)22(28)18-8-6-7-9-19(18)29-15-21(27)24-17-12-10-16(3)11-13-17/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 55368577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).