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

C20H23ClN2O4S — CID 9468416

IUPACN-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-26-15-7-4-13(5-8-15)19(24)23-17(10-11-28-3)20(25)22-14-6-9-18(27-2)16(21)12-14/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyRUXOEOUOJYNOLL-KRWDZBQOSA-N
MW422.93 g/mol
LogP3.85
Rot. Bonds9

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

N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 9468416) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID9468416
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC NameN-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-26-15-7-4-13(5-8-15)19(24)23-17(10-11-28-3)20(25)22-14-6-9-18(27-2)16(21)12-14/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyRUXOEOUOJYNOLL-KRWDZBQOSA-N
XLogP3.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
4-chloro-N-[1-(3-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51065776
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
N-[2-[[1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 52988582
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
CID 41078869
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 9468416) is N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is RUXOEOUOJYNOLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-26-15-7-4-13(5-8-15)19(24)23-17(10-11-28-3)20(25)22-14-6-9-18(27-2)16(21)12-14/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 422.93 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 9468416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).