2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide

C16H22ClN3O3S — CID 52510426

IUPAC2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)Nc1ccc(Cl)c(C(=O)NC)c1
InChIInChI=1S/C16H22ClN3O3S/c1-4-14(21)20-13(7-8-24-3)16(23)19-10-5-6-12(17)11(9-10)15(22)18-2/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyRIJSXEHCVOHSDG-ZDUSSCGKSA-N
MW371.89 g/mol
LogP2.29
Rot. Bonds8

About 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide

2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide (PubChem CID 52510426) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
PubChem CID52510426
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)Nc1ccc(Cl)c(C(=O)NC)c1
InChIInChI=1S/C16H22ClN3O3S/c1-4-14(21)20-13(7-8-24-3)16(23)19-10-5-6-12(17)11(9-10)15(22)18-2/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyRIJSXEHCVOHSDG-ZDUSSCGKSA-N
XLogP2.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 60523590
2-chloro-N-methyl-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 79196615
2-chloro-N-methyl-5-(2-methylpropanoylamino)benzamide
CID 47263248
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
5-(2-aminohexanoylamino)-2-chloro-N-methylbenzamide
CID 60928001
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 51101765
2-chloro-N-cyclohexyl-5-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]amino]benzamide
CID 55905230
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide
CID 103087825
2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
CID 54867174

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide (CID 52510426) is 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide is CCC(=O)N[C@@H](CCSC)C(=O)Nc1ccc(Cl)c(C(=O)NC)c1.
What is the InChIKey of 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide?
The InChIKey is RIJSXEHCVOHSDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-4-14(21)20-13(7-8-24-3)16(23)19-10-5-6-12(17)11(9-10)15(22)18-2/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1.
What are the key properties of 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide?
2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide has a molecular weight of 371.89 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide is sourced from PubChem (CID 52510426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).