N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C19H20ClFN2O3S — CID 2458173

IUPACN-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O3S/c1-26-17-6-4-3-5-13(17)18(24)23-16(9-10-27-2)19(25)22-12-7-8-15(21)14(20)11-12/h3-8,11,16H,9-10H2,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyQTDSONYHCLSESD-INIZCTEOSA-N
MW410.90 g/mol
LogP3.98
Rot. Bonds8

About N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 2458173) has the molecular formula C19H20ClFN2O3S and a molecular weight of 410.90 g/mol. Its IUPAC name is N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID2458173
Molecular FormulaC19H20ClFN2O3S
Molecular Weight410.90 g/mol
Exact Mass410.09
IUPAC NameN-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O3S/c1-26-17-6-4-3-5-13(17)18(24)23-16(9-10-27-2)19(25)22-12-7-8-15(21)14(20)11-12/h3-8,11,16H,9-10H2,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyQTDSONYHCLSESD-INIZCTEOSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
4-chloro-N-[1-(3-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51065776
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9468416
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 2458173) is N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is QTDSONYHCLSESD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S/c1-26-17-6-4-3-5-13(17)18(24)23-16(9-10-27-2)19(25)22-12-7-8-15(21)14(20)11-12/h3-8,11,16H,9-10H2,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 410.90 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 2458173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).