2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H24ClFN2O3S — CID 46655643

IUPAC2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(C)NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C21H24ClFN2O3S/c1-13(14-8-9-19(28-2)17(23)12-14)24-21(27)18(10-11-29-3)25-20(26)15-6-4-5-7-16(15)22/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyURYMESWOZNKCHN-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.22
Rot. Bonds9

About 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 46655643) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID46655643
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Name2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(C)NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C21H24ClFN2O3S/c1-13(14-8-9-19(28-2)17(23)12-14)24-21(27)18(10-11-29-3)25-20(26)15-6-4-5-7-16(15)22/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyURYMESWOZNKCHN-UHFFFAOYSA-N
XLogP4.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 39968307
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
2,4-dichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 16574257
2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41153365
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
2,4-dichloro-5-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 18275060
3-(2-chlorophenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]propanamide
CID 46674104
2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41259348
2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 112762264

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 46655643) is 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1ccc(C(C)NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)cc1F.
What is the InChIKey of 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is URYMESWOZNKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-13(14-8-9-19(28-2)17(23)12-14)24-21(27)18(10-11-29-3)25-20(26)15-6-4-5-7-16(15)22/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 438.95 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46655643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).