N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C20H23ClN2O2S — CID 55335470

IUPACN-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H23ClN2O2S/c1-13-6-4-7-15(12-13)19(24)23-18(10-11-26-3)20(25)22-17-9-5-8-16(21)14(17)2/h4-9,12,18H,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPOOHEWUASGVVPO-UHFFFAOYSA-N
MW390.94 g/mol
LogP4.45
Rot. Bonds7

About N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55335470) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55335470
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H23ClN2O2S/c1-13-6-4-7-15(12-13)19(24)23-18(10-11-26-3)20(25)22-17-9-5-8-16(21)14(17)2/h4-9,12,18H,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPOOHEWUASGVVPO-UHFFFAOYSA-N
XLogP4.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
CID 55641796
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
CID 55493157
3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620802
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55335470) is N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is POOHEWUASGVVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-13-6-4-7-15(12-13)19(24)23-18(10-11-26-3)20(25)22-17-9-5-8-16(21)14(17)2/h4-9,12,18H,10-11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 390.94 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55335470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).