N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide

C20H24N2O2S — CID 78882027

IUPACN-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C20H24N2O2S/c1-4-14(2)19(23)22-17-7-5-6-15(12-17)13-21-20(24)16-8-10-18(25-3)11-9-16/h5-12,14H,4,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyREEADKZLKZPDDG-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.32
Rot. Bonds7

About N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide

N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide (PubChem CID 78882027) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
PubChem CID78882027
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C20H24N2O2S/c1-4-14(2)19(23)22-17-7-5-6-15(12-17)13-21-20(24)16-8-10-18(25-3)11-9-16/h5-12,14H,4,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyREEADKZLKZPDDG-UHFFFAOYSA-N
XLogP4.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
CID 55749295
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
4-(methoxysulfamoyl)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55869026
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
CID 55749581
6-[[3-(2-methylbutanoylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119181695
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide
CID 113273954
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
1-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]indole-2-carboxamide
CID 55882334

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide (CID 78882027) is N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide is CCC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
The InChIKey is REEADKZLKZPDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-4-14(2)19(23)22-17-7-5-6-15(12-17)13-21-20(24)16-8-10-18(25-3)11-9-16/h5-12,14H,4,13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide has a molecular weight of 356.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 78882027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).